4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 561695
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H19N5O3/c1-12-10-24(14-4-6-15(27-2)7-5-14)18(25)11-23(12)19(26)13-3-8-16-17(9-13)21-22-20-16/h3-9,12H,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: ROHBDARCILXSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4621611
• LogD (pH = 7.4): 1.4009252
• Log P: 1.4630047
• 摩尔折射率: 99.3207 cm^3
• 极化性: 38.399006 Å^3
• 极化表面积: 91.42 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: 1
• Log P: 1.03
• LOG S: -2.74
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3