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

• ChemBase编号: 446768
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2[nH]cc(c2)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-13-3-5-15(6-4-13)11-20-7-8-21(12-17(20)22)18(23)16-9-14(2)10-19-16/h3-6,9-10,19H,7-8,11-12H2,1-2H3
• InChIKey: DXVUESOFOSNHFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.724788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9693072
• LogD (pH = 7.4): 1.9693072
• Log P: 1.9693073
• 摩尔折射率: 89.9923 cm^3
• 极化性: 33.68128 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.96
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3