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

• ChemBase编号: 823831
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(CN2CCC(c3c(OC)cccc3)CC2)nccc1)C(=O)O
• Canonical SMILES: COc1ccccc1C1CCN(CC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-24-18-7-3-2-5-15(18)14-8-11-21(12-9-14)13-17-16(19(22)23)6-4-10-20-17/h2-7,10,14H,8-9,11-13H2,1H3,(H,22,23)
• InChIKey: SYIAWDCXOJHGKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1734316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16631061
• LogD (pH = 7.4): -0.28782094
• Log P: -0.16865633
• 摩尔折射率: 92.4266 cm^3
• 极化性: 35.634018 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.74
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5