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

• ChemBase编号: 616018
• 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)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H27N3O3/c1-15-11-16(2)13-17(12-15)23-10-9-22(14-20(23)26)19(25)6-4-8-21-7-3-5-18(21)24/h11-13H,3-10,14H2,1-2H3
• InChIKey: AATDGIKLLPNLJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302343
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91980255
• LogD (pH = 7.4): 0.91980267
• Log P: 0.91980267
• 摩尔折射率: 99.9004 cm^3
• 极化性: 38.125618 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5