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

• ChemBase编号: 653561
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H32N2O2S/c1-16(24)20-11-18(15-25-20)12-21-8-9-22(19(14-21)7-10-23)13-17-5-3-2-4-6-17/h11,15,17,19,23H,2-10,12-14H2,1H3
• InChIKey: AQPPLQWSYDRODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-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): -0.12299842
• LogD (pH = 7.4): 1.6230294
• Log P: 2.776199
• 摩尔折射率: 104.5164 cm^3
• 极化性: 40.723 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -1.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7