3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 830605
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C17H23ClN2O4/c1-19(2)14-7-8-20(10-11(14)3-6-16(22)23)17(24)13-5-4-12(18)9-15(13)21/h4-5,9,11,14,21H,3,6-8,10H2,1-2H3,(H,22,23)/t11-,14+/m1/s1
• InChIKey: LGWISVMUKAFVIO-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(4-chloro-2-hydroxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7244253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44276044
• LogD (pH = 7.4): -0.7138683
• Log P: -0.4492756
• 摩尔折射率: 92.4504 cm^3
• 极化性: 35.436634 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.62
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5