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

• ChemBase编号: 655567
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: c1(scc(c1)CN1CC(N(CCC(C)C)CC1)CCO)C(=O)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H30N2O2S/c1-14(2)4-6-20-8-7-19(12-17(20)5-9-21)11-16-10-18(15(3)22)23-13-16/h10,13-14,17,21H,4-9,11-12H2,1-3H3
• InChIKey: IBUQYQIFGUTBPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4008111
• LogD (pH = 7.4): 1.3729082
• Log P: 2.272834
• 摩尔折射率: 97.1936 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -1.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7