4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 394920
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)c2ccc(cc2)OC)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H25N3O4/c1-12-18(13(2)22-19(12)15(4)25)21(27)23-10-11-24(20(26)14(23)3)16-6-8-17(28-5)9-7-16/h6-9,14,22H,10-11H2,1-5H3
• InChIKey: LVJRBFWKTKZREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.443881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.557673
• LogD (pH = 7.4): 1.5576695
• Log P: 1.557673
• 摩尔折射率: 106.6257 cm^3
• 极化性: 39.954956 Å^3
• 极化表面积: 82.71 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: 1
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4