4-(5-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 626887
• 分子式: C25H34N2O3S
• 平均质量: 442.61406
• 单一同位素质量: 442.22901396
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C25H34N2O3S/c1-19-15-20(5-8-24(19)30-4)16-27-13-12-26(17-21(27)10-14-28)18-23-7-6-22(31-23)9-11-25(2,3)29/h5-8,15,21,28-29H,10,12-14,16-18H2,1-4H3
• InChIKey: DCFSOODORVAEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[3-(2-hydroxyethyl)-4-(4-methoxy-3-methylbenzyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.647097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2769256
• LogD (pH = 7.4): 3.0385165
• Log P: 3.720577
• 摩尔折射率: 125.7745 cm^3
• 极化性: 49.25405 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.6
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8