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

• ChemBase编号: 452090
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: n1(c(nnc1C1CCN(CC(C)(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H30N6/c1-5-24-16(12-23-11-8-19-14-23)20-21-17(24)15-6-9-22(10-7-15)13-18(2,3)4/h8,11,14-15H,5-7,9-10,12-13H2,1-4H3
• InChIKey: JBZPQFKVUVRQBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.24
• LOG S: -2.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.2222176
• LogD (pH = 7.4): -0.29671755
• Log P: 1.6096483
• 摩尔折射率: 98.9747 cm^3
• 极化性: 37.168663 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0