2-(hydroxymethyl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 397810
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1c(OC(F)(F)F)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c15-14(16,17)22-12-7-2-1-6-11(12)18-13(21)19-8-4-3-5-10(19)9-20/h1-2,6-7,10,20H,3-5,8-9H2,(H,18,21)
• InChIKey: KUEYUVPRDDADPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.678129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9759052
• LogD (pH = 7.4): 2.9758837
• Log P: 2.9759057
• 摩尔折射率: 70.5659 cm^3
• 极化性: 27.405426 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.8
• LOG S: -3.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4