N-[(3-hydroxypiperidin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide

• ChemBase编号: 604344
• 分子式: C15H16F6N2O2
• 平均质量: 370.2901592
• 单一同位素质量: 370.11159708
• SMILES: C(c1cc(C(F)(F)F)cc(C(=O)NCC2(O)CNCCC2)c1)(F)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCC1(O)CCCNC1
• InChI: InChI=1S/C15H16F6N2O2/c16-14(17,18)10-4-9(5-11(6-10)15(19,20)21)12(24)23-8-13(25)2-1-3-22-7-13/h4-6,22,25H,1-3,7-8H2,(H,23,24)
• InChIKey: ZWQWHVATYKBAAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785935
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0499531
• LogD (pH = 7.4): -0.045094322
• Log P: 2.138087
• 摩尔折射率: 78.098 cm^3
• 极化性: 28.286388 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5