N-(3-fluorophenyl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide

• ChemBase编号: 738559
• 分子式: C21H22F4N2O2
• 平均质量: 410.4051928
• 单一同位素质量: 410.16174083
• SMILES: C(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)Nc1cc(F)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)F)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H22F4N2O2/c22-16-5-3-6-17(12-16)26-19(29)27-10-8-20(14-28,9-11-27)13-15-4-1-2-7-18(15)21(23,24)25/h1-7,12,28H,8-11,13-14H2,(H,26,29)
• InChIKey: MQFXMILGDLSUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
• 别名: N-(3-fluorophenyl)-4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.8732605
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.080347
• LogD (pH = 7.4): 4.0803456
• Log P: 4.080347
• 摩尔折射率: 103.2176 cm^3
• 极化性: 37.600365 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: 3.65
• LOG S: -5.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4