N-cyclohexyl-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide

• ChemBase编号: 758406
• 分子式: C21H29F3N2O2
• 平均质量: 398.4623696
• 单一同位素质量: 398.21811284
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)NC1CCCCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)NC1CCCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N2O2/c22-21(23,24)18-9-5-4-6-16(18)14-20(15-27)10-12-26(13-11-20)19(28)25-17-7-2-1-3-8-17/h4-6,9,17,27H,1-3,7-8,10-15H2,(H,25,28)
• InChIKey: LPXWFMHIJLUHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.839001
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7193465
• LogD (pH = 7.4): 3.719347
• Log P: 3.7193472
• 摩尔折射率: 102.457 cm^3
• 极化性: 38.586758 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 4.16
• LOG S: -5.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4