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

• ChemBase编号: 649825
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(CC1)C(CCc1ccccc1)O)Cl
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H23ClN2O3/c21-16-7-9-18(22-19(16)20(25)26)23-12-10-15(11-13-23)17(24)8-6-14-4-2-1-3-5-14/h1-5,7,9,15,17,24H,6,8,10-13H2,(H,25,26)
• InChIKey: SSVQLVJIXFRXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-[4-(1-hydroxy-3-phenylpropyl)-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): 2.732599
• LogD (pH = 7.4): 1.2620616
• Log P: 3.135043
• 摩尔折射率: 102.5133 cm^3
• 极化性: 38.954475 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6