1-(2,2-dimethylpropyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 627721
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(CC(C)(C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H28N6/c1-17(2,3)12-22-8-5-6-14(10-22)16-20-19-15(21(16)4)11-23-9-7-18-13-23/h7,9,13-14H,5-6,8,10-12H2,1-4H3
• InChIKey: KTVNVLSWUDMAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4049985
• LogD (pH = 7.4): -0.45204258
• Log P: 1.4087479
• 摩尔折射率: 94.0721 cm^3
• 极化性: 35.327213 Å^3
• 极化表面积: 51.77 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: 1.76
• LOG S: -2.0
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5