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

• ChemBase编号: 588837
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCCCC1)Cn1cncc1
• InChI: InChI=1S/C19H30N6/c1-2-25-18(14-23-13-10-20-15-23)21-22-19(25)16-8-11-24(12-9-16)17-6-4-3-5-7-17/h10,13,15-17H,2-9,11-12,14H2,1H3
• InChIKey: LLJLPFKRWXTSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclohexyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclohexyl-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -2.1637487
• LogD (pH = 7.4): -0.5665431
• Log P: 1.7866149
• 摩尔折射率: 101.8466 cm^3
• 极化性: 38.28186 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: 2.54
• LOG S: -2.86
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5