N-methyl-2-{1-[3-(methylsulfanyl)butyl]piperidin-4-yl}acetamide

• ChemBase编号: 775868
• 分子式: C13H26N2OS
• 平均质量: 258.42334
• 单一同位素质量: 258.17658446
• SMILES: N1(CCC(SC)C)CCC(CC(=O)NC)CC1
• Canonical SMILES: CSC(CCN1CCC(CC1)CC(=O)NC)C
• InChI: InChI=1S/C13H26N2OS/c1-11(17-3)4-7-15-8-5-12(6-9-15)10-13(16)14-2/h11-12H,4-10H2,1-3H3,(H,14,16)
• InChIKey: BHCQIGWRGNAIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[3-(methylsulfanyl)butyl]piperidin-4-yl}acetamide
• IUPAC传统名: N-methyl-2-{1-[3-(methylsulfanyl)butyl]piperidin-4-yl}acetamide
• 别名: N-methyl-2-{1-[3-(methylthio)butyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.124367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.1742055
• LogD (pH = 7.4): -0.8299394
• Log P: 1.1896484
• 摩尔折射率: 75.9693 cm^3
• 极化性: 29.740822 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.19
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6