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

• ChemBase编号: 755417
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H31N3O2S/c1-15(24)19-11-16(14-25-19)12-21-8-9-22(18(13-21)5-10-23)17-3-6-20(2)7-4-17/h11,14,17-18,23H,3-10,12-13H2,1-2H3
• InChIKey: IMWKMCGCAJCXJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7471023
• LogD (pH = 7.4): -1.0093696
• Log P: 0.68872195
• 摩尔折射率: 104.2225 cm^3
• 极化性: 40.409775 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: 0.32
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6