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

• ChemBase编号: 630047
• 分子式: C18H24N2O2S2
• 平均质量: 364.52536
• 单一同位素质量: 364.12792002
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H24N2O2S2/c1-14(22)18-9-15(13-24-18)10-19-5-6-20(16(11-19)4-7-21)12-17-3-2-8-23-17/h2-3,8-9,13,16,21H,4-7,10-12H2,1H3
• InChIKey: UCSCEIHZQMEIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47700053
• LogD (pH = 7.4): 2.0343115
• Log P: 2.2992704
• 摩尔折射率: 100.2739 cm^3
• 极化性: 38.65811 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: 2.64
• LOG S: -0.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7