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

• ChemBase编号: 444274
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C22H31N5O/c1-25-20(17-26-13-7-2-3-8-14-26)23-24-21(25)18-11-15-27(16-12-18)22(28)19-9-5-4-6-10-19/h4-6,9-10,18H,2-3,7-8,11-17H2,1H3
• InChIKey: GIKGENMLKBLVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-benzoylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane
• IUPAC传统名: 1-{[5-(1-benzoylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}azepane
• 别名: 1-{[5-(1-benzoylpiperidin-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): 0.25206023
• LogD (pH = 7.4): 1.8318955
• Log P: 2.1182575
• 摩尔折射率: 113.8471 cm^3
• 极化性: 42.61421 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: 2.16
• LOG S: -3.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4