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

• ChemBase编号: 687912
• 分子式: C20H36N6
• 平均质量: 360.54004
• 单一同位素质量: 360.30014518
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCCC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H36N6/c1-23-12-14-25(15-13-23)16-19-21-22-20(24(19)2)17-8-10-26(11-9-17)18-6-4-3-5-7-18/h17-18H,3-16H2,1-2H3
• InChIKey: IYUYWUZQQSTLSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclohexylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-cyclohexylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[5-(1-cyclohexylpiperidin-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): -4.3452306
• LogD (pH = 7.4): -1.453794
• Log P: 1.3886441
• 摩尔折射率: 109.2267 cm^3
• 极化性: 41.64659 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: 1.95
• LOG S: -2.49
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4