1-(3-methoxyphenyl)-6-methyl-4-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 502005
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H25N3O4/c1-16-14-24(15-22(28)26(16)19-5-3-6-20(13-19)30-2)23(29)17-8-10-18(11-9-17)25-12-4-7-21(25)27/h3,5-6,8-11,13,16H,4,7,12,14-15H2,1-2H3
• InChIKey: JVFWFWFILUYXCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.264351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4637476
• LogD (pH = 7.4): 1.4637476
• Log P: 1.4637477
• 摩尔折射率: 112.1948 cm^3
• 极化性: 42.79699 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3