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

• ChemBase编号: 672708
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1(scc(c1)CN1CCC(c2c(OC)cccc2)CC1)C(=O)C
• Canonical SMILES: COc1ccccc1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H23NO2S/c1-14(21)19-11-15(13-23-19)12-20-9-7-16(8-10-20)17-5-3-4-6-18(17)22-2/h3-6,11,13,16H,7-10,12H2,1-2H3
• InChIKey: DAEPAMSBKCCRBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5696591
• LogD (pH = 7.4): 3.1796067
• Log P: 3.4986894
• 摩尔折射率: 95.1422 cm^3
• 极化性: 36.607693 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.98
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5