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

• ChemBase编号: 585868
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: N1(C(=O)c2cc(c(cc2)OC)Cl)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C18H25ClN2O4/c1-20(2)15-8-9-21(11-13(15)5-7-17(22)23)18(24)12-4-6-16(25-3)14(19)10-12/h4,6,10,13,15H,5,7-9,11H2,1-3H3,(H,22,23)/t13-,15+/m1/s1
• InChIKey: ZRGTUKHJIDUPFO-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

Provided by Chembridge

• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 96.9327 cm^3
• 极化性: 37.34871 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8976107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94690317
• LogD (pH = 7.4): -0.93918574
• Log P: -0.9387177