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

• ChemBase编号: 540987
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2[nH]cc(c2)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C19H23N3O2/c1-13-6-14(2)8-16(7-13)11-21-4-5-22(12-18(21)23)19(24)17-9-15(3)10-20-17/h6-10,20H,4-5,11-12H2,1-3H3
• InChIKey: MBKBAJBIIOTLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(4-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(4-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-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): 2.4827287
• LogD (pH = 7.4): 2.4827287
• Log P: 2.4827287
• 摩尔折射率: 95.0335 cm^3
• 极化性: 35.444584 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: 0.67
• LOG S: -2.15
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3