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

• ChemBase编号: 845836
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2ncccc2)C)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CN(CC(=O)N1CC(=O)N(CC1C)c1ccccc1C)Cc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-16-8-4-5-10-19(16)25-12-17(2)24(15-21(25)27)20(26)14-23(3)13-18-9-6-7-11-22-18/h4-11,17H,12-15H2,1-3H3
• InChIKey: GSVCAOVVBPFJPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2881
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0718772
• LogD (pH = 7.4): 1.4246509
• Log P: 1.4316577
• 摩尔折射率: 104.5906 cm^3
• 极化性: 40.561886 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