5-chloro-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 666461
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Clc1cc(cnc1N1CCN(CC1)Cc1ncccc1C)C(=O)O
• InChI: InChI=1S/C17H19ClN4O2/c1-12-3-2-4-19-15(12)11-21-5-7-22(8-6-21)16-14(18)9-13(10-20-16)17(23)24/h2-4,9-10H,5-8,11H2,1H3,(H,23,24)
• InChIKey: HXLXGLXGOHUNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.707222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5394818
• LogD (pH = 7.4): -0.5385849
• Log P: 0.6142196
• 摩尔折射率: 93.729 cm^3
• 极化性: 35.282024 Å^3
• 极化表面积: 69.56 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: 2.7
• LOG S: -2.73
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4