2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 352588
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(CN2CCC(C(Cc3ccccc3)O)CC2)nccc1)C(=O)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1ncccc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-19(13-15-5-2-1-3-6-15)16-8-11-22(12-9-16)14-18-17(20(24)25)7-4-10-21-18/h1-7,10,16,19,23H,8-9,11-14H2,(H,24,25)
• InChIKey: NJACPIZEYLJXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1521733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42120346
• LogD (pH = 7.4): -0.58369654
• Log P: -0.42281222
• 摩尔折射率: 96.7579 cm^3
• 极化性: 37.417812 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.4
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6