1-(3-methoxyphenyl)-6-methyl-4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 570674
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)CN(C(=O)CN2C(=O)CC(C2)c2ccccc2)CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-17-13-25(16-24(30)27(17)20-9-6-10-21(12-20)31-2)23(29)15-26-14-19(11-22(26)28)18-7-4-3-5-8-18/h3-10,12,17,19H,11,13-16H2,1-2H3
• InChIKey: NMIIUKZHXGDFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.273798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1249665
• LogD (pH = 7.4): 1.1249665
• Log P: 1.1249665
• 摩尔折射率: 115.8122 cm^3
• 极化性: 44.862232 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -2.39
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4