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

• ChemBase编号: 690900
• 分子式: C17H22Cl2N2O3
• 平均质量: 373.27418
• 单一同位素质量: 372.10074793
• SMILES: C(=O)(c1c(c(Cl)ccc1)Cl)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)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H22Cl2N2O3/c1-20(2)14-8-9-21(10-11(14)6-7-15(22)23)17(24)12-4-3-5-13(18)16(12)19/h3-5,11,14H,6-10H2,1-2H3,(H,22,23)/t11-,14+/m1/s1
• InChIKey: SLKPCCRZAPDMHD-RISCZKNCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8416917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18415372
• LogD (pH = 7.4): -0.17748205
• Log P: -0.17699331
• 摩尔折射率: 95.2743 cm^3
• 极化性: 36.750206 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.92
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5