({4-ethyl-5-[1-(quinolin-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 824029
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2nc3c(cc2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc2c(n1)cccc2)CN(C)C
• InChI: InChI=1S/C22H30N6/c1-4-28-21(16-26(2)3)24-25-22(28)18-11-13-27(14-12-18)15-19-10-9-17-7-5-6-8-20(17)23-19/h5-10,18H,4,11-16H2,1-3H3
• InChIKey: MABZGERXLWCSNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.243205
• LogD (pH = 7.4): 1.4948684
• Log P: 2.0626616
• 摩尔折射率: 114.9227 cm^3
• 极化性: 44.93055 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.7
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6