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

• ChemBase编号: 566080
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CN(C(=O)c2ccc(cc2)C2CNCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccc(cc1)C1CNCC1
• InChI: InChI=1S/C23H27N3O2/c1-16-11-17(2)13-21(12-16)26-10-9-25(15-22(26)27)23(28)19-5-3-18(4-6-19)20-7-8-24-14-20/h3-6,11-13,20,24H,7-10,14-15H2,1-2H3
• InChIKey: UUISWGFUISSURH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59770846
• LogD (pH = 7.4): -0.4125003
• Log P: 2.6413574
• 摩尔折射率: 111.264 cm^3
• 极化性: 42.200844 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3