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

• ChemBase编号: 849442
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(CN2CCN(c3c(OC)cccc3)CC2)nccc1)C(=O)O
• Canonical SMILES: COc1ccccc1N1CCN(CC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-24-17-7-3-2-6-16(17)21-11-9-20(10-12-21)13-15-14(18(22)23)5-4-8-19-15/h2-8H,9-13H2,1H3,(H,22,23)
• InChIKey: BYNBGXHVTSXYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1751566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5193529
• LogD (pH = 7.4): -1.1571219
• Log P: -0.50223637
• 摩尔折射率: 92.1896 cm^3
• 极化性: 35.01628 Å^3
• 极化表面积: 65.9 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: -0.57
• LOG S: -1.1
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5