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

• ChemBase编号: 672756
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: n1c(C(=O)O)c(ccc1N1CCN(Cc2ncccc2C)CC1)Cl
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-12-3-2-6-19-14(12)11-21-7-9-22(10-8-21)15-5-4-13(18)16(20-15)17(23)24/h2-6H,7-11H2,1H3,(H,23,24)
• InChIKey: CBWZOWXDLMRJOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.903758
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65648824
• LogD (pH = 7.4): -0.0011168878
• Log P: 0.629699
• 摩尔折射率: 93.357 cm^3
• 极化性: 35.289795 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: 1.16
• LOG S: -1.42
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4