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

• ChemBase编号: 409103
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(Cc2c(C(=O)O)cccn2)C(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1CCCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-24-15-9-7-14(8-10-15)18-6-2-3-12-21(18)13-17-16(19(22)23)5-4-11-20-17/h4-5,7-11,18H,2-3,6,12-13H2,1H3,(H,22,23)
• InChIKey: FUZPLLFKRRNDDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.133883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20605335
• LogD (pH = 7.4): 0.033589218
• Log P: 0.20473693
• 摩尔折射率: 92.0658 cm^3
• 极化性: 35.706783 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: 3.2
• LOG S: -4.32
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5