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

• ChemBase编号: 364804
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C21H27N5O3/c1-29-18-9-7-16(8-10-18)13-24-11-12-25(15-20(24)27)21(28)19-14-26(23-22-19)17-5-3-2-4-6-17/h7-10,14,17H,2-6,11-13,15H2,1H3
• InChIKey: MJGQCMJIMKQQMJ-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-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402063
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0170128
• LogD (pH = 7.4): 2.017013
• Log P: 2.017013
• 摩尔折射率: 119.6394 cm^3
• 极化性: 41.178963 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.94
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4