4-(4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 358682
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(CN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-17(2)23-13-12-22(16-20(23)10-14-24)15-19-7-5-18(6-8-19)9-11-21(3,4)25/h5-8,17,20,24-25H,10,12-16H2,1-4H3
• InChIKey: YRTRVVOUPZVYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-isopropyl-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.7132845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7624522
• LogD (pH = 7.4): 0.88836175
• Log P: 2.3684158
• 摩尔折射率: 102.1509 cm^3
• 极化性: 40.417606 Å^3
• 极化表面积: 46.94 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: 2.44
• LOG S: -2.57
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6