N-(3,4-dimethoxyphenyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 420775
• Molecular Formular: C32H41N3O3
• Molecular Mass: 515.68624
• Monoisotopic Mass: 515.31479219
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)Nc1cc(c(cc1)OC)OC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H41N3O3/c1-34(2)29-19-20-35(23-28(24-11-7-5-8-12-24)25-13-9-6-10-14-25)22-26(29)15-18-32(36)33-27-16-17-30(37-3)31(21-27)38-4/h5-14,16-17,21,26,28-29H,15,18-20,22-23H2,1-4H3,(H,33,36)/t26-,29+/m0/s1
• InChIKey: AHNXHGUWRXDMKP-LITSAYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-dimethoxyphenyl)-3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.320016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0532273
• LogD (pH = 7.4): 1.2844213
• Log P: 4.896065
• Molar Refractivity: 155.8609 cm^3
• Polarizability: 60.123543 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.16
• LOG S: -3.53
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8