8-chloro-2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 661159
• 分子式: C17H18ClN5
• 平均质量: 327.81132
• 单一同位素质量: 327.12507328
• SMILES: c1(nnc[nH]1)C1CN(Cc2nc3c(Cl)cccc3cc2)CCC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H18ClN5/c18-15-5-1-3-12-6-7-14(21-16(12)15)10-23-8-2-4-13(9-23)17-19-11-20-22-17/h1,3,5-7,11,13H,2,4,8-10H2,(H,19,20,22)
• InChIKey: CEQUYFIMAGMXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 10.675992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44294438
• LogD (pH = 7.4): 1.9698695
• Log P: 2.2275665
• 摩尔折射率: 92.0585 cm^3
• 极化性: 36.124134 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3