1-[(3,5-dimethylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 408084
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CN(C(=O)CCCN2C(=O)CCC2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O3/c1-16-11-17(2)13-18(12-16)14-23-9-10-24(15-21(23)27)20(26)6-4-8-22-7-3-5-19(22)25/h11-13H,3-10,14-15H2,1-2H3
• InChIKey: DMAOCADOYYYLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9863172
• LogD (pH = 7.4): 0.98631734
• Log P: 0.98631734
• 摩尔折射率: 104.7354 cm^3
• 极化性: 39.97276 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: 1.25
• LOG S: -2.98
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6