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

• ChemBase编号: 365424
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n1(c(nnc1C1CCN(c2c3c(ncc2)cccc3)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc2c1cccc2)CN(C)C
• InChI: InChI=1S/C21H28N6/c1-4-27-20(15-25(2)3)23-24-21(27)16-10-13-26(14-11-16)19-9-12-22-18-8-6-5-7-17(18)19/h5-9,12,16H,4,10-11,13-15H2,1-3H3
• InChIKey: ZMKGHQGVDAVFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2658117
• LogD (pH = 7.4): 1.4337324
• Log P: 2.1478367
• 摩尔折射率: 111.3308 cm^3
• 极化性: 42.681824 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.04
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5