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

• ChemBase编号: 656422
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(ncc(CN2CC(=O)N(Cc3ccc(cc3)C)CC2)cn1)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c1-17-2-4-18(5-3-17)15-26-7-6-24(16-20(26)27)14-19-12-22-21(23-13-19)25-8-10-28-11-9-25/h2-5,12-13H,6-11,14-16H2,1H3
• InChIKey: GTSWMQWLJSWNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5380944
• LogD (pH = 7.4): 1.7409151
• Log P: 1.7442241
• 摩尔折射率: 110.0991 cm^3
• 极化性: 41.418575 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: 1.35
• LOG S: -3.13
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5