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

• ChemBase编号: 859956
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)C1CCC1
• InChI: InChI=1S/C20H33N5O/c1-23-18(15-24-11-4-2-3-5-12-24)21-22-19(23)16-9-13-25(14-10-16)20(26)17-7-6-8-17/h16-17H,2-15H2,1H3
• InChIKey: YBNOQIZYMCXAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane
• IUPAC传统名: 1-{[5-(1-cyclobutanecarbonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}azepane
• 别名: 1-({5-[1-(cyclobutylcarbonyl)piperidin-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): -0.3777496
• LogD (pH = 7.4): 1.202086
• Log P: 1.488448
• 摩尔折射率: 105.1768 cm^3
• 极化性: 39.87799 Å^3
• 极化表面积: 54.26 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: 2.39
• LOG S: -3.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4