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

• ChemBase编号: 816756
• 分子式: C21H38N6
• 平均质量: 374.56662
• 单一同位素质量: 374.31579525
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCCC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C1CCCCCC1
• InChI: InChI=1S/C21H38N6/c1-24-13-15-26(16-14-24)17-20-22-23-21(25(20)2)18-9-11-27(12-10-18)19-7-5-3-4-6-8-19/h18-19H,3-17H2,1-2H3
• InChIKey: CEPMEVUWGUYOHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9319243
• LogD (pH = 7.4): -1.2204722
• Log P: 1.8332127
• 摩尔折射率: 113.8277 cm^3
• 极化性: 43.489952 Å^3
• 极化表面积: 40.43 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.08
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4