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

• ChemBase编号: 346881
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(c1c(C(=O)N[C@H]2[C@H](O)CNCC2)cccc1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccccc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-17-12-20-11-10-16(17)21-19(23)15-8-4-5-9-18(15)26(24,25)13-14-6-2-1-3-7-14/h1-9,16-17,20,22H,10-13H2,(H,21,23)/t16-,17-/m1/s1
• InChIKey: GMZZSXVHRDLJCU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-phenylmethanesulfonylbenzamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-phenylmethanesulfonylbenzamide
• 别名: 2-(benzylsulfonyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.913183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.396404
• LogD (pH = 7.4): -1.0811805
• Log P: 0.71799654
• 摩尔折射率: 99.8198 cm^3
• 极化性: 39.369278 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5