1-(4-methoxyphenyl)-3-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one

• ChemBase编号: 714943
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2n(ccc2)C)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1cccn1C
• InChI: InChI=1S/C18H21N3O3/c1-13-17(22)21(14-6-8-15(24-3)9-7-14)12-11-20(13)18(23)16-5-4-10-19(16)2/h4-10,13H,11-12H2,1-3H3
• InChIKey: OOOFBXWOTOEGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.312235
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5107188
• LogD (pH = 7.4): 1.5107188
• Log P: 1.5107188
• 摩尔折射率: 90.9287 cm^3
• 极化性: 34.434334 Å^3
• 极化表面积: 54.78 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: 0.09
• LOG S: -2.97
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3