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

• ChemBase编号: 452009
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(CN2CCN(Cc3c(C#N)cccc3)CC2)nccc1)C(=O)O
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H20N4O2/c20-12-15-4-1-2-5-16(15)13-22-8-10-23(11-9-22)14-18-17(19(24)25)6-3-7-21-18/h1-7H,8-11,13-14H2,(H,24,25)
• InChIKey: SADFNDMMEWTOJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.44535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.76603276
• LogD (pH = 7.4): -1.2159106
• Log P: -0.7636246
• 摩尔折射率: 95.5621 cm^3
• 极化性: 36.547035 Å^3
• 极化表面积: 80.46 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: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.77
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 5