1-cyclopentanecarbonyl-N-[2-(5-methylthiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 840463
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCCc2sc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1ccc(s1)C
• InChI: InChI=1S/C19H28N2O2S/c1-14-6-7-17(24-14)8-11-20-18(22)15-9-12-21(13-10-15)19(23)16-4-2-3-5-16/h6-7,15-16H,2-5,8-13H2,1H3,(H,20,22)
• InChIKey: KILNOYQGJXEQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[2-(5-methylthiophen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[2-(5-methylthiophen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[2-(5-methyl-2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.868876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.147717
• LogD (pH = 7.4): 3.147718
• Log P: 3.147718
• 摩尔折射率: 97.3855 cm^3
• 极化性: 37.49037 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: 2.76
• LOG S: -4.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5