3-chloro-6-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 597107
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(C(CC(C)C)O)CC1)Cl
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl)CC(C)C
• InChI: InChI=1S/C16H23ClN2O3/c1-10(2)9-13(20)11-5-7-19(8-6-11)14-4-3-12(17)15(18-14)16(21)22/h3-4,10-11,13,20H,5-9H2,1-2H3,(H,21,22)
• InChIKey: GYVUCXDFJCDJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2075456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8858141
• LogD (pH = 7.4): 0.41527674
• Log P: 2.288258
• 摩尔折射率: 86.9669 cm^3
• 极化性: 33.151787 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5