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

• ChemBase编号: 786373
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: n1c(N2CCC(CC2)C(CCc2ccccc2)O)cccc1C(=O)O
• Canonical SMILES: OC(C1CCN(CC1)c1cccc(n1)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-18(10-9-15-5-2-1-3-6-15)16-11-13-22(14-12-16)19-8-4-7-17(21-19)20(24)25/h1-8,16,18,23H,9-14H2,(H,24,25)
• InChIKey: NFEBDBQPGLPVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7274597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7517037
• LogD (pH = 7.4): 1.2067266
• Log P: 1.7670864
• 摩尔折射率: 97.7085 cm^3
• 极化性: 37.04305 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: 2.46
• LOG S: -3.78
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6