1-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 400333
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCN1C(=O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C20H27N3O4/c1-15-13-23(16-7-9-17(27-2)10-8-16)20(26)14-22(15)19(25)6-4-12-21-11-3-5-18(21)24/h7-10,15H,3-6,11-14H2,1-2H3
• InChIKey: ZQWGBMHTFSFRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-5-methyl-4-[4-(2-oxo-1-pyrrolidinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296872
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1518635
• LogD (pH = 7.4): 0.15186362
• Log P: 0.15186362
• 摩尔折射率: 100.7 cm^3
• 极化性: 38.97426 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.5
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6