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

• ChemBase编号: 740321
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(CN2CCN(c3cc(C#N)ccc3)CC2)nccc1)C(=O)O
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H18N4O2/c19-12-14-3-1-4-15(11-14)22-9-7-21(8-10-22)13-17-16(18(23)24)5-2-6-20-17/h1-6,11H,7-10,13H2,(H,23,24)
• InChIKey: RLLWDUSJMXVYRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.157458
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54779816
• LogD (pH = 7.4): -1.1089845
• Log P: -0.5361349
• 摩尔折射率: 91.448 cm^3
• 极化性: 34.32605 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.16
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4