2-{4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 407692
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C1(C(=O)N2CC(=O)N(c3c(C#N)cccc3)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C22H21N3O3/c1-28-18-8-6-17(7-9-18)22(10-11-22)21(27)24-12-13-25(20(26)15-24)19-5-3-2-4-16(19)14-23/h2-9H,10-13,15H2,1H3
• InChIKey: QXMCURPEQVVASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-(4-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.2697115
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1899295
• LogD (pH = 7.4): 2.1899295
• Log P: 2.1899295
• 摩尔折射率: 103.9481 cm^3
• 极化性: 39.952675 Å^3
• 极化表面积: 73.64 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: 2.04
• LOG S: -3.94
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4