5-methyl-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 359600
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: CN(CC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c1-16-4-6-19(7-5-16)25-12-17(2)24(15-21(25)27)20(26)14-23(3)13-18-8-10-22-11-9-18/h4-11,17H,12-15H2,1-3H3
• InChIKey: OORGNVKWMAZNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[N-methyl-N-(4-pyridinylmethyl)glycyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.292835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2593257
• LogD (pH = 7.4): 1.2921698
• Log P: 1.3501858
• 摩尔折射率: 105.1128 cm^3
• 极化性: 40.559795 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.41
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5