2-({6-[3-(4-phenylbenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 731833
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(c2cc(ncn2)NCCO)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O2/c29-14-12-25-22-15-23(27-17-26-22)28-13-4-7-21(16-28)24(30)20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-3,5-6,8-11,15,17,21,29H,4,7,12-14,16H2,(H,25,26,27)
• InChIKey: YEGHCPFXOSFABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[3-(4-phenylbenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[3-(4-phenylbenzoyl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: biphenyl-4-yl(1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}piperidin-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.502047
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2872763
• LogD (pH = 7.4): 3.5796628
• Log P: 3.7598531
• 摩尔折射率: 121.4452 cm^3
• 极化性: 46.037315 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.5
• LOG S: -5.98
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7