2-{4-[1-(methoxymethyl)cyclobutanecarbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 824528
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CN(C(=O)C2(COC)CCC2)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C19H23N3O3/c1-14-11-22(16-7-4-3-6-15(16)10-20)17(23)12-21(14)18(24)19(13-25-2)8-5-9-19/h3-4,6-7,14H,5,8-9,11-13H2,1-2H3
• InChIKey: IVMIHKYBEVPYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(methoxymethyl)cyclobutanecarbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[1-(methoxymethyl)cyclobutanecarbonyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-(4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-5-methyl-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.258392
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4372958
• LogD (pH = 7.4): 1.4372959
• Log P: 1.4372959
• 摩尔折射率: 92.9356 cm^3
• 极化性: 35.915997 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: 1.16
• LOG S: -2.94
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4