1-(4-methylphenyl)-4-[2-(morpholin-4-yl)benzoyl]piperazin-2-one

• ChemBase编号: 495746
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C22H25N3O3/c1-17-6-8-18(9-7-17)25-11-10-24(16-21(25)26)22(27)19-4-2-3-5-20(19)23-12-14-28-15-13-23/h2-9H,10-16H2,1H3
• InChIKey: KKDBFMRGVZGNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[2-(morpholin-4-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(morpholin-4-yl)benzoyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[2-(4-morpholinyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294925
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2790291
• LogD (pH = 7.4): 2.2790294
• Log P: 2.2790294
• 摩尔折射率: 108.9829 cm^3
• 极化性: 40.825424 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3