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

• ChemBase编号: 707460
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1)c1n(ccc1)C
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1cccn1C
• InChI: InChI=1S/C19H23N3O2/c1-14-6-7-16(11-15(14)2)12-21-9-10-22(13-18(21)23)19(24)17-5-4-8-20(17)3/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: HMIWVINONLDHGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402454
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1929834
• LogD (pH = 7.4): 2.1929834
• Log P: 2.1929834
• 摩尔折射率: 94.889 cm^3
• 极化性: 35.44137 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 0.67
• LOG S: -2.15
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3