1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 744205
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C19H26N6O/c1-15-6-5-9-18(20-15)23-10-12-24(13-11-23)19(26)17-14-25(22-21-17)16-7-3-2-4-8-16/h5-6,9,14,16H,2-4,7-8,10-13H2,1H3
• InChIKey: VZZJNCLDIMIBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2392462
• LogD (pH = 7.4): 2.544275
• Log P: 2.7497385
• 摩尔折射率: 112.1291 cm^3
• 极化性: 37.59784 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -5.21
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3