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

• ChemBase编号: 700543
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)nnn(c1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-16-7-6-8-18(13-16)14-25-11-12-26(17(2)21(25)28)22(29)20-15-27(24-23-20)19-9-4-3-5-10-19/h3-10,13,15,17H,11-12,14H2,1-2H3
• InChIKey: SIPRWSCAVVHNFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.576624
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.115558
• LogD (pH = 7.4): 3.115558
• Log P: 3.115558
• 摩尔折射率: 111.1554 cm^3
• 极化性: 42.254177 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4