4-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methylbenzamide

• ChemBase编号: 542650
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(c(cc1)Cl)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C13H17ClN2O2/c1-8-6-9(2-3-10(8)14)13(18)16-11-4-5-15-7-12(11)17/h2-3,6,11-12,15,17H,4-5,7H2,1H3,(H,16,18)/t11-,12-/m1/s1
• InChIKey: ZAWFXFKCJMGILV-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methylbenzamide
• IUPAC传统名: 4-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methylbenzamide
• 别名: 4-chloro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.138927
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0387595
• LogD (pH = 7.4): -0.86929864
• Log P: 1.1184918
• 摩尔折射率: 71.1326 cm^3
• 极化性: 27.445044 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.18
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2