1-(3,5-dimethylphenyl)-4-(4-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one

• ChemBase编号: 333852
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)CN(C(=O)c2[nH]cc(c2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-12-6-13(2)8-15(7-12)21-5-4-20(11-17(21)22)18(23)16-9-14(3)10-19-16/h6-10,19H,4-5,11H2,1-3H3
• InChIKey: NSTHNCJCOHWBAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.416214
• LogD (pH = 7.4): 2.416214
• Log P: 2.416214
• 摩尔折射率: 90.1985 cm^3
• 极化性: 33.595165 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 0.7
• LOG S: -2.07
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2