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

• ChemBase编号: 335136
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCCCC1)CN1CCCC1
• InChI: InChI=1S/C20H35N5/c1-2-25-19(16-23-12-6-7-13-23)21-22-20(25)17-10-14-24(15-11-17)18-8-4-3-5-9-18/h17-18H,2-16H2,1H3
• InChIKey: YZTVKVDEQBWWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclohexyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclohexyl-4-[4-ethyl-5-(pyrrolidin-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): -2.6966188
• LogD (pH = 7.4): -0.13019755
• Log P: 2.3041298
• 摩尔折射率: 105.4662 cm^3
• 极化性: 40.120705 Å^3
• 极化表面积: 37.19 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: 3.51
• LOG S: -3.71
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5