1-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 488588
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CN(C(=O)CCCN2C(=O)CCC2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H27N3O3/c1-16-6-8-17(9-7-16)14-22-12-13-23(15-20(22)26)19(25)5-3-11-21-10-2-4-18(21)24/h6-9H,2-5,10-15H2,1H3
• InChIKey: SPORTVGGJIERLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.47289583
• LogD (pH = 7.4): 0.47289592
• Log P: 0.47289592
• 摩尔折射率: 99.6942 cm^3
• 极化性: 38.21091 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.48
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6