N-(3-acetamidophenyl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 719828
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H25N3O2S/c1-15(24)21-16-6-4-7-17(14-16)22-20(25)23-12-3-2-8-18(23)10-11-19-9-5-13-26-19/h4-7,9,13-14,18H,2-3,8,10-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: WGUBQGTUSWQRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamidophenyl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetamidophenyl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[3-(acetylamino)phenyl]-2-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.072135
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8431907
• LogD (pH = 7.4): 3.8431897
• Log P: 3.8431907
• 摩尔折射率: 107.0788 cm^3
• 极化性: 39.792534 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.51
• LOG S: -4.91
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5