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

• ChemBase编号: 378940
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: c1(scc(c1)CN1CCC(CC1)OCc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H23NO2S/c1-15(21)19-11-17(14-23-19)12-20-9-7-18(8-10-20)22-13-16-5-3-2-4-6-16/h2-6,11,14,18H,7-10,12-13H2,1H3
• InChIKey: IYABFDUYPLQIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(benzyloxy)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(benzyloxy)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(benzyloxy)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): 1.3194045
• LogD (pH = 7.4): 2.837851
• Log P: 3.0708306
• 摩尔折射率: 94.9815 cm^3
• 极化性: 36.696846 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 3.02
• LOG S: -3.17
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6