N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methylphenyl)benzamide

• ChemBase编号: 857851
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-13-4-2-3-5-16(13)14-6-8-15(9-7-14)19(23)21-17-10-11-20-12-18(17)22/h2-9,17-18,20,22H,10-12H2,1H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: XUBPCSOYZYLKFN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methylphenyl)benzamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-(2-methylphenyl)benzamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2'-methylbiphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.15298
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9955787
• LogD (pH = 7.4): 0.17388204
• Log P: 2.1616724
• 摩尔折射率: 91.464 cm^3
• 极化性: 36.523716 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: 2.07
• LOG S: -3.23
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3