1-(3,5-dimethylphenyl)-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperazin-2-one

• ChemBase编号: 431531
• 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(Cc2ccncc2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CN(CC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C21H26N4O2/c1-16-10-17(2)12-19(11-16)25-9-8-24(15-21(25)27)20(26)14-23(3)13-18-4-6-22-7-5-18/h4-7,10-12H,8-9,13-15H2,1-3H3
• InChIKey: XJBZHWRGXDTLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[N-methyl-N-(4-pyridinylmethyl)glycyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300778
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35577872
• LogD (pH = 7.4): 1.3889625
• Log P: 1.4470321
• 摩尔折射率: 105.7352 cm^3
• 极化性: 40.482944 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: 2.12
• LOG S: -2.38
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5