2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoline

• ChemBase编号: 559449
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc3c(cc2)cccc3)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccc2c(n1)cccc2)Cn1cncc1
• InChI: InChI=1S/C21H23N7/c1-26-20(14-27-12-10-22-15-27)24-25-21(26)17-6-4-11-28(13-17)19-9-8-16-5-2-3-7-18(16)23-19/h2-3,5,7-10,12,15,17H,4,6,11,13-14H2,1H3
• InChIKey: HPDGKUGLYNRPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}quinoline
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4561622
• LogD (pH = 7.4): 2.3589642
• Log P: 2.4296763
• 摩尔折射率: 110.6631 cm^3
• 极化性: 41.93963 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.71
• LOG S: -2.53
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4