5-methyl-1-(3-methylphenyl)-4-[2-(pyrrolidin-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 731812
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C23H27N3O2/c1-17-8-7-9-19(14-17)26-15-18(2)25(16-22(26)27)23(28)20-10-3-4-11-21(20)24-12-5-6-13-24/h3-4,7-11,14,18H,5-6,12-13,15-16H2,1-2H3
• InChIKey: CKSCKURWCWKMGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3194375
• LogD (pH = 7.4): 3.3198965
• Log P: 3.3199024
• 摩尔折射率: 111.8682 cm^3
• 极化性: 41.970417 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
• Acid pKa: 14.279872

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3