N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[2-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 473971
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(c1c(CC(=O)N[C@H]2[C@H](O)CNCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(Cc1ccccc1C(F)(F)F)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)10-4-2-1-3-9(10)7-13(21)19-11-5-6-18-8-12(11)20/h1-4,11-12,18,20H,5-8H2,(H,19,21)/t11-,12-/m1/s1
• InChIKey: LPZAGDOWTJFIAA-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.618247
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2981985
• LogD (pH = 7.4): -1.1286913
• Log P: 0.85903955
• 摩尔折射率: 71.3117 cm^3
• 极化性: 26.99194 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.22
• LOG S: -2.9
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4