4-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 612455
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H32N2O3/c1-19-4-9-23(29-19)18-26-14-13-25(17-22(26)11-15-27)16-21-7-5-20(6-8-21)10-12-24(2,3)28/h4-9,22,27-28H,11,13-18H2,1-3H3
• InChIKey: XFGHOQGIWVXJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)phenyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.713279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.110210694
• LogD (pH = 7.4): 1.8749349
• Log P: 2.579314
• 摩尔折射率: 115.1367 cm^3
• 极化性: 44.943478 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.11
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8