1-(3,5-dimethylphenyl)-4-[2-(pyrrolidin-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 582621
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C23H27N3O2/c1-17-13-18(2)15-19(14-17)26-12-11-25(16-22(26)27)23(28)20-7-3-4-8-21(20)24-9-5-6-10-24/h3-4,7-8,13-15H,5-6,9-12,16H2,1-2H3
• InChIKey: OORXXPLWXYKAML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291245
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4162803
• LogD (pH = 7.4): 3.4167428
• Log P: 3.4167488
• 摩尔折射率: 112.4906 cm^3
• 极化性: 41.893005 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.74
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3