1-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

• ChemBase编号: 582820
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: N1(C(CN(C(=O)c2c(n3ncnc3)cccc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C22H25N5O2/c1-22(2)14-25(12-13-26(22)19-10-6-7-11-20(19)29-3)21(28)17-8-4-5-9-18(17)27-16-23-15-24-27/h4-11,15-16H,12-14H2,1-3H3
• InChIKey: CBMMHONSXUPPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1,2,4-triazol-1-yl)benzoyl]piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9479234
• LogD (pH = 7.4): 2.9482532
• Log P: 2.9482572
• 摩尔折射率: 114.5344 cm^3
• 极化性: 42.931396 Å^3
• 极化表面积: 63.49 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: 1.79
• LOG S: -3.58
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4