N-(1-{1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide

• ChemBase ID: 322125
• Molecular Formular: C29H39N3O4
• Molecular Mass: 493.63766
• Monoisotopic Mass: 493.29405674
• SMILES: C(=O)(N(C(C1CCN(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC(CC2)C(N(C(=O)CN(C)C)C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C29H39N3O4/c1-30(2)21-29(34)31(3)25(19-22-9-7-6-8-10-22)24-15-17-32(18-16-24)28(33)14-12-23-11-13-26(35-4)27(20-23)36-5/h6-14,20,24-25H,15-19,21H2,1-5H3/b14-12+
• InChIKey: DNWJMFPBHVXJSA-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide
• IUPAC Traditional name: N-(1-{1-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide
• Synonyms: N~1~-(1-{1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-piperidinyl}-2-phenylethyl)-N~1~,N~2~,N~2~-trimethylglycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1494861
• LogD (pH = 7.4): 2.7864008
• Log P: 3.1398544
• Molar Refractivity: 144.609 cm^3
• Polarizability: 55.628975 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.49
• LOG S: -3.14
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7