4-[(4-methylphenyl)methyl]-3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 474400
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1c([nH]nc1CCc1ccccc1)CC1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1Cc1[nH]nc(n1)CCc1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H27N5O/c1-17-7-9-19(10-8-17)16-28-14-13-24-23(29)20(28)15-22-25-21(26-27-22)12-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: CYSPUMYFBQJLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.033609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9969566
• LogD (pH = 7.4): 3.816907
• Log P: 3.8597603
• 摩尔折射率: 115.6695 cm^3
• 极化性: 43.788998 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7