1-(4-methoxyphenyl)-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 723710
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)N2CCCCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H27N5O2/c1-28-19-7-5-18(6-8-19)26-12-11-24(16-20(26)27)15-17-13-22-21(23-14-17)25-9-3-2-4-10-25/h5-8,13-14H,2-4,9-12,15-16H2,1H3
• InChIKey: HHZMSRAFYWNCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.538443
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9428134
• LogD (pH = 7.4): 2.073534
• Log P: 2.0754833
• 摩尔折射率: 109.7536 cm^3
• 极化性: 41.468384 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5