5-chloro-6-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 684057
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C16H22ClN3O3/c17-14-8-11(16(22)23)9-18-15(14)19-6-3-12(4-7-19)20-5-1-2-13(21)10-20/h8-9,12-13,21H,1-7,10H2,(H,22,23)
• InChIKey: INUAOWUYZIEZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 5-chloro-6-(3-hydroxy-1,4'-bipiperidin-1'-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.7990577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2460018
• LogD (pH = 7.4): -1.2145057
• Log P: -1.2115281
• 摩尔折射率: 89.6588 cm^3
• 极化性: 33.95896 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: 2.34
• LOG S: -3.68
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3