1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 586598
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1c(CC(=O)N2CCC(N3CCC(CC3)O)CC2)cccc1)(F)(F)F
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)17-4-2-1-3-14(17)13-18(26)24-9-5-15(6-10-24)23-11-7-16(25)8-12-23/h1-4,15-16,25H,5-13H2
• InChIKey: VPNGWMZABRXFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: 1'-{[2-(trifluoromethyl)phenyl]acetyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.759901
• LogD (pH = 7.4): -0.19994731
• Log P: 1.4741179
• 摩尔折射率: 94.1303 cm^3
• 极化性: 35.376045 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4