2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 484049
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)14-4-3-13(15(21)26)16(22-14)23-8-5-11(6-9-23)24-7-1-2-12(25)10-24/h3-4,11-12,25H,1-2,5-10H2,(H2,21,26)
• InChIKey: OETAKJWWICXEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-(3-hydroxy-1,4'-bipiperidin-1'-yl)-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.544068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8839406
• LogD (pH = 7.4): -0.35281903
• Log P: 1.3746825
• 摩尔折射率: 92.2779 cm^3
• 极化性: 33.705463 Å^3
• 极化表面积: 82.69 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: 2.09
• LOG S: -3.7
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4