4-(hydroxymethyl)-4-(2-phenoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 485365
• 分子式: C22H25F3N2O3
• 平均质量: 422.4407096
• 单一同位素质量: 422.18172733
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O3/c23-22(24,25)17-6-8-18(9-7-17)26-20(29)27-13-10-21(16-28,11-14-27)12-15-30-19-4-2-1-3-5-19/h1-9,28H,10-16H2,(H,26,29)
• InChIKey: TYUJYBGOPXSNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-4-(2-phenoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-4-(2-phenoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(hydroxymethyl)-4-(2-phenoxyethyl)-N-[4-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.371255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7013142
• LogD (pH = 7.4): 3.7013137
• Log P: 3.7013142
• 摩尔折射率: 109.0948 cm^3
• 极化性: 40.44826 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -6.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6