N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide

• ChemBase编号: 759597
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(=O)(c1cc(C(F)(F)F)ccc1C)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c1-8-2-3-9(14(15,16)17)6-10(8)13(21)19-11-4-5-18-7-12(11)20/h2-3,6,11-12,18,20H,4-5,7H2,1H3,(H,19,21)/t11-,12-/m1/s1
• InChIKey: OMKHFEGRFUAQIH-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-methyl-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.151969
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7649556
• LogD (pH = 7.4): -0.59549487
• Log P: 1.3922956
• 摩尔折射率: 72.3015 cm^3
• 极化性: 26.726458 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: 1.48
• LOG S: -2.67
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3