2-(5-acetylthiophen-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 775354
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H23NO2S/c1-14-6-3-4-8-18(14)17-7-5-9-21(12-17)20(23)11-16-10-19(15(2)22)24-13-16/h3-4,6,8,10,13,17H,5,7,9,11-12H2,1-2H3
• InChIKey: RREUCXONKMOFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5844967
• LogD (pH = 7.4): 3.5844967
• Log P: 3.5844967
• 摩尔折射率: 98.0237 cm^3
• 极化性: 37.454178 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.67
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4