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摘 要: (Z)-3-(1,,3-benzodioxol-5-yl)-1-[4-(phenylmethyl)piperidin-1-yl]prop-2-en-1-one,Canonical SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)C=CC3=CC4=C(C=C3)OCO4,Isomeric SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)\C=C/C3=CC4=C(C=C3)OCO4,InChI: InChI=1/C22H23NO3/c24-22(9-
[Synonyms]

[Structure]
 (Z)-3-(1,,3-benzodioxol-5-yl)-1-[4-(phenylmethyl)piperidin-1-yl]prop-

[ Properties Computed from Structure]
Molecular Weight349.42292 [g/mol]
Molecular FormulaC22H23NO3
XLogP4.4
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count4
Exact Mass349.167794
MonoIsotopic Mass349.167794
Topological Polar Surface Area38.8
Heavy Atom Count26
Formal Charge0
Complexity492
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (Z)-3-(1,
3-benzodioxol-5-yl)-1-[4-(phenylmethyl)piperidin-1-yl]prop-2-en-1-one
Canonical SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)C=CC3=CC4=C(C=C3)OCO4
Isomeric SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)\C=C/C3=CC4=C(C=C3)OCO4
InChI: InChI=1/C22H23NO3/c24-22(9-7-18-6-8-20-21(15-18)26-16-25-20)23-12-10-19
(11-13-23)14-17-4-2-1-3-5-17/h1-9,15,19H,10-14,16H2/b9-7-

 
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