4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 658180
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2cnccc2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CN(CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-16-5-7-18(8-6-16)24-11-10-23(15-20(24)26)19(25)14-22(2)13-17-4-3-9-21-12-17/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: HSPCDJZKJMURFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[N-methyl-N-(3-pyridinylmethyl)glycyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304459
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.04805669
• LogD (pH = 7.4): 0.8889441
• Log P: 0.9336107
• 摩尔折射率: 100.694 cm^3
• 极化性: 38.718483 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: 1.66
• LOG S: -1.89
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5