1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane

• ChemBase编号: 619196
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCCC1)CN1CCCCCC1
• InChI: InChI=1S/C20H35N5/c1-23-19(16-24-12-6-2-3-7-13-24)21-22-20(23)17-10-14-25(15-11-17)18-8-4-5-9-18/h17-18H,2-16H2,1H3
• InChIKey: JLWPKSQWCXHWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane
• IUPAC传统名: 1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}azepane
• 别名: 1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8804882
• LogD (pH = 7.4): 0.032965574
• Log P: 2.3918905
• 摩尔折射率: 105.3186 cm^3
• 极化性: 40.1209 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.73
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4