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

• ChemBase编号: 419650
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: c1(c(CN2CCN(c3c(c(Cl)ccc3)Cl)CC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCN(CC1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H17Cl2N3O2/c18-13-4-1-5-15(16(13)19)22-9-7-21(8-10-22)11-14-12(17(23)24)3-2-6-20-14/h1-6H,7-11H2,(H,23,24)
• InChIKey: LDAVGACSOYCFNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2079895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0726031
• LogD (pH = 7.4): 0.12141698
• Log P: 1.1351717
• 摩尔折射率: 95.336 cm^3
• 极化性: 36.310898 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4