4-benzyl-4-(hydroxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 339369
• 分子式: C21H23F3N2O2
• 平均质量: 392.4147296
• 单一同位素质量: 392.17116265
• SMILES: C(=O)(N1CCC(Cc2ccccc2)(CC1)CO)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H23F3N2O2/c22-21(23,24)17-7-4-8-18(13-17)25-19(28)26-11-9-20(15-27,10-12-26)14-16-5-2-1-3-6-16/h1-8,13,27H,9-12,14-15H2,(H,25,28)
• InChIKey: JZCPGKYNSPHCTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165723
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9376452
• LogD (pH = 7.4): 3.9376445
• Log P: 3.9376452
• 摩尔折射率: 103.0012 cm^3
• 极化性: 37.82203 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: 3.73
• LOG S: -5.45
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4