1-[4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 820155
• 分子式: C20H24ClNO2S
• 平均质量: 377.92806
• 单一同位素质量: 377.12162769
• SMILES: c1(scc(c1)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)C(=O)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1csc(c1)C(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H24ClNO2S/c1-15(24)19-10-16(13-25-19)12-22-8-6-20(14-23,7-9-22)11-17-4-2-3-5-18(17)21/h2-5,10,13,23H,6-9,11-12,14H2,1H3
• InChIKey: FJJUGKYZHLVPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.693918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.841494
• LogD (pH = 7.4): 3.4295049
• Log P: 3.72425
• 摩尔折射率: 104.3346 cm^3
• 极化性: 40.260986 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.33
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6