4-cyclobutanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 496879
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)C2CCC2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)C1CCC1)c1ccc(cc1)C
• InChI: InChI=1S/C17H22N2O2/c1-12-6-8-15(9-7-12)19-10-13(2)18(11-16(19)20)17(21)14-4-3-5-14/h6-9,13-14H,3-5,10-11H2,1-2H3
• InChIKey: PWCTVGZTQDOKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-cyclobutanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(cyclobutylcarbonyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294066
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1762512
• LogD (pH = 7.4): 2.1762514
• Log P: 2.1762514
• 摩尔折射率: 81.2283 cm^3
• 极化性: 31.453957 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2