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

• ChemBase编号: 668631
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: C(=O)(N1CCC(CC2OCCCC2)(CC1)CO)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C20H27F3N2O3/c21-20(22,23)15-4-6-16(7-5-15)24-18(27)25-10-8-19(14-26,9-11-25)13-17-3-1-2-12-28-17/h4-7,17,26H,1-3,8-14H2,(H,24,27)
• InChIKey: ICCKDALRXBAQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-4-(oxan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-4-(oxan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-(hydroxymethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.371246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9204223
• LogD (pH = 7.4): 2.9204218
• Log P: 2.9204223
• 摩尔折射率: 101.3983 cm^3
• 极化性: 37.574444 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.51
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4