3-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 424810
• 分子式: C18H26ClN3O4
• 平均质量: 383.86974
• 单一同位素质量: 383.16118401
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C18H26ClN3O4/c1-21(2)15-8-9-22(11-12(15)4-7-17(23)24)18(25)20-13-5-6-16(26-3)14(19)10-13/h5-6,10,12,15H,4,7-9,11H2,1-3H3,(H,20,25)(H,23,24)/t12-,15+/m1/s1
• InChIKey: WRHNQHZAJAJTPQ-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(3-chloro-4-methoxyphenyl)carbamoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[(3-chloro-4-methoxyphenyl)amino]carbonyl}-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.049285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8969264
• LogD (pH = 7.4): -0.8856192
• Log P: -0.8852225
• 摩尔折射率: 101.394 cm^3
• 极化性: 38.700222 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.58
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6