4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 330234
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C21H27N5O2/c1-16-6-5-7-17(12-16)13-24-10-11-25(15-20(24)27)21(28)19-14-26(23-22-19)18-8-3-2-4-9-18/h5-7,12,14,18H,2-4,8-11,13,15H2,1H3
• InChIKey: JWXLQQVGXAOXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402061
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6881056
• LogD (pH = 7.4): 2.6881058
• Log P: 2.6881058
• 摩尔折射率: 118.2174 cm^3
• 极化性: 40.40401 Å^3
• 极化表面积: 71.33 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: 3.09
• LOG S: -3.78
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4