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

• ChemBase编号: 420775
• 分子式: C32H41N3O3
• 平均质量: 515.68624
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-3-[(3S,4R)-4-(dimethylamino)-1-(2,2-diphenylethyl)piperidin-3-yl]propanamide
• 别名: N-(3,4-dimethoxyphenyl)-3-[(3S*,4R*)-4-(dimethylamino)-1-(2,2-diphenylethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.320016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0532273
• LogD (pH = 7.4): 1.2844213
• Log P: 4.896065
• 摩尔折射率: 155.8609 cm^3
• 极化性: 60.123543 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.53
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8