1-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 560836
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H30N2O2S/c1-14(22)17-9-15(12-23-17)10-19-6-7-20(13-18(2,3)4)16(11-19)5-8-21/h9,12,16,21H,5-8,10-11,13H2,1-4H3
• InChIKey: YQIONGYWILPVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Log P: 2.28422
• 摩尔折射率: 96.9137 cm^3
• 极化性: 37.768482 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.873088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23552416
• LogD (pH = 7.4): 1.5338145

Provided by Chembridge

• Log P: 3.06
• LOG S: -1.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1