3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 643562
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c18-17(19,20)14-2-1-13(15(25)21-14)16(26)23-7-3-11(4-8-23)22-9-5-12(24)6-10-22/h1-2,11-12,24H,3-10H2,(H,21,25)
• InChIKey: VLMAGIBRKVVRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 1'-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.74121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5849414
• LogD (pH = 7.4): 0.01770306
• Log P: 1.2262226
• 摩尔折射率: 89.8444 cm^3
• 极化性: 33.223392 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3