2-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 838664
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: c1(c(nccc1)CN(Cc1cnc(Cl)cc1)C)C(=O)O
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C14H14ClN3O2/c1-18(8-10-4-5-13(15)17-7-10)9-12-11(14(19)20)3-2-6-16-12/h2-7H,8-9H2,1H3,(H,19,20)
• InChIKey: NKKCECZZCBPYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[[(6-chloropyridin-3-yl)methyl](methyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2454646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79661614
• LogD (pH = 7.4): -1.3856561
• Log P: -0.78389615
• 摩尔折射率: 77.4996 cm^3
• 极化性: 29.452585 Å^3
• 极化表面积: 66.32 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: 1.4
• LOG S: -2.52
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5