2-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 744668
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: N1(c2ncccc2Cl)CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C17H18ClN3O2/c18-15-6-3-7-19-16(15)21-10-8-20(9-11-21)12-13-4-1-2-5-14(13)17(22)23/h1-7H,8-12H2,(H,22,23)
• InChIKey: QTZOCCXYXPJVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1061943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64046764
• LogD (pH = 7.4): 0.30277652
• Log P: 0.6315426
• 摩尔折射率: 91.3669 cm^3
• 极化性: 34.388462 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: 3.26
• LOG S: -4.4
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4