5-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylbenzamide

• ChemBase编号: 565938
• 分子式: C14H19ClN2O2
• 平均质量: 282.76586
• 单一同位素质量: 282.11350554
• SMILES: C(=O)(c1c(ccc(c1)Cl)C)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C14H19ClN2O2/c1-9-2-3-11(15)6-12(9)14(19)17-7-10-4-5-16-8-13(10)18/h2-3,6,10,13,16,18H,4-5,7-8H2,1H3,(H,17,19)/t10-,13+/m0/s1
• InChIKey: DGSUWFMJKCDZPP-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylbenzamide
• IUPAC传统名: 5-chloro-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylbenzamide
• 别名: 5-chloro-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.382608
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9242845
• LogD (pH = 7.4): -0.7682169
• Log P: 1.2360404
• 摩尔折射率: 76.1162 cm^3
• 极化性: 29.274874 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3