5-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 510750
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2n(ccc2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H21N3O2/c1-13-6-8-15(9-7-13)21-11-14(2)20(12-17(21)22)18(23)16-5-4-10-19(16)3/h4-10,14H,11-12H2,1-3H3
• InChIKey: JBJCMVXANSAXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28181
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0296223
• LogD (pH = 7.4): 2.0296223
• Log P: 2.0296223
• 摩尔折射率: 89.4316 cm^3
• 极化性: 33.668144 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.1
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2