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

• ChemBase编号: 699312
• 分子式: C31H39N3O2
• 平均质量: 485.66026
• 单一同位素质量: 485.3042275
• SMILES: N1(C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)Nc1ccc(cc1)OC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H39N3O2/c1-33(2)30-20-21-34(23-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25)22-26(30)14-19-31(35)32-27-15-17-28(36-3)18-16-27/h4-13,15-18,26,29-30H,14,19-23H2,1-3H3,(H,32,35)/t26-,30+/m0/s1
• InChIKey: WZDCEEUZEQODHB-FREGXXQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8955561
• LogD (pH = 7.4): 1.4420921
• Log P: 5.0537367
• 摩尔折射率: 149.3977 cm^3
• 极化性: 57.62805 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -3.57
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8