1-cyclopentyl-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 525376
• 分子式: C14H24N2O2S
• 平均质量: 284.41756
• 单一同位素质量: 284.15584902
• SMILES: N1(CC(C(=O)NCCSC)CCC1=O)C1CCCC1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C14H24N2O2S/c1-19-9-8-15-14(18)11-6-7-13(17)16(10-11)12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,15,18)
• InChIKey: USETUKODNTVBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(methylthio)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.858526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0310916
• LogD (pH = 7.4): 1.0310918
• Log P: 1.0310918
• 摩尔折射率: 78.0995 cm^3
• 极化性: 30.547031 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: 1.48
• LOG S: -3.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4