4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 404937
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CN(C(=O)c2c(cc([nH]2)C)C)CC1C)c1c(C)cccc1
• Canonical SMILES: Cc1cc(c([nH]1)C(=O)N1CC(C)N(C(=O)C1)c1ccccc1C)C
• InChI: InChI=1S/C19H23N3O2/c1-12-7-5-6-8-16(12)22-15(4)10-21(11-17(22)23)19(24)18-13(2)9-14(3)20-18/h5-9,15,20H,10-11H2,1-4H3
• InChIKey: WYTZFJCSGJMCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-6-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-6-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• 极化性: 35.434875 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
• Acid pKa: 14.201993
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5189288
• LogD (pH = 7.4): 2.5189288
• Log P: 2.518929
• 摩尔折射率: 94.7258 cm^3

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.76