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

• ChemBase编号: 831063
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C24H32N2O3S/c1-24(2,28)11-9-22-7-8-23(30-22)18-25-12-13-26(20(17-25)10-14-27)16-19-5-4-6-21(15-19)29-3/h4-8,15,20,27-28H,10,12-14,16-18H2,1-3H3
• InChIKey: HFJZWTDVGAUZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-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): 0.83325446
• LogD (pH = 7.4): 2.5841582
• Log P: 3.2071555
• 摩尔折射率: 120.7333 cm^3
• 极化性: 47.48871 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: 2.86
• LOG S: -2.94
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8