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

• ChemBase编号: 466299
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O2S/c1-14(22)18-10-15(13-24-18)11-19(23)21-9-5-8-17(12-21)20-16-6-3-2-4-7-16/h2-4,6-7,10,13,17,20H,5,8-9,11-12H2,1H3
• InChIKey: NJVMRLAOUJGUFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.411313
• LogD (pH = 7.4): 2.4613194
• Log P: 2.461996
• 摩尔折射率: 97.7679 cm^3
• 极化性: 36.836468 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5