1-[(4-methylphenyl)methyl]-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 713835
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(ncc(s1)CN1CC(=O)N(Cc2ccc(cc2)C)CC1)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O2S/c1-16-2-4-17(5-3-16)13-24-7-6-22(15-19(24)25)14-18-12-21-20(27-18)23-8-10-26-11-9-23/h2-5,12H,6-11,13-15H2,1H3
• InChIKey: UEVIHZSAWSVNGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1179657
• LogD (pH = 7.4): 2.4578052
• Log P: 2.4644306
• 摩尔折射率: 107.9546 cm^3
• 极化性: 40.988422 Å^3
• 极化表面积: 48.91 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: 0.59
• LOG S: -2.52
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5