1-cyclopentyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 687559
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(CC(C(=O)NCCc2sc(cc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1ccc(s1)C
• InChI: InChI=1S/C18H26N2O2S/c1-13-6-8-16(23-13)10-11-19-18(22)14-7-9-17(21)20(12-14)15-4-2-3-5-15/h6,8,14-15H,2-5,7,9-12H2,1H3,(H,19,22)
• InChIKey: APGGIBFMOIABNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(5-methyl-2-thienyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.810814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8105989
• LogD (pH = 7.4): 2.8105993
• Log P: 2.8105993
• 摩尔折射率: 92.3978 cm^3
• 极化性: 35.652954 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: 2.67
• LOG S: -4.55
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5