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

• ChemBase编号: 835466
• 分子式: C22H31N7
• 平均质量: 393.52844
• 单一同位素质量: 393.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(n3cncc3)cc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)n1cncc1)CN(C)C
• InChI: InChI=1S/C22H31N7/c1-4-29-21(16-26(2)3)24-25-22(29)19-9-12-27(13-10-19)15-18-5-7-20(8-6-18)28-14-11-23-17-28/h5-8,11,14,17,19H,4,9-10,12-13,15-16H2,1-3H3
• InChIKey: UGENLBKQOGHYOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethyl-5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-ethyl-5-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-(4-ethyl-5-{1-[4-(1H-imidazol-1-yl)benzyl]piperidin-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): -3.0400496
• LogD (pH = 7.4): 0.07519175
• Log P: 1.5866995
• 摩尔折射率: 129.472 cm^3
• 极化性: 45.372227 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.73
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7