(3R,4R)-1-(3-chlorobenzoyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 355042
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)c2cc(Cl)ccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O3/c18-13-3-1-2-12(10-13)17(23)20-9-6-15(16(22)11-20)19-7-4-14(21)5-8-19/h1-3,10,14-16,21-22H,4-9,11H2/t15-,16-/m1/s1
• InChIKey: QAGKZGILRNGTFT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chlorobenzoyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3-chlorobenzoyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3-chlorobenzoyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4374504
• LogD (pH = 7.4): -0.7104979
• Log P: 0.52985394
• 摩尔折射率: 90.0071 cm^3
• 极化性: 34.786327 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.75
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2