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

• ChemBase编号: 824153
• 分子式: C19H25F3N2O3
• 平均质量: 386.4086096
• 单一同位素质量: 386.18172733
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(C(=O)N1CCC(CC1)N1CCC(CC1)O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O3/c20-19(21,22)14-3-1-13(2-4-14)17(26)18(27)24-9-5-15(6-10-24)23-11-7-16(25)8-12-23/h1-4,15-17,25-26H,5-12H2
• InChIKey: YNADMCCYWBNPCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.417506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4750586
• LogD (pH = 7.4): -0.9151077
• Log P: 0.75895935
• 摩尔折射率: 95.4685 cm^3
• 极化性: 36.056213 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.0
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4