3-{[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 831410
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H22N2O3S/c1-24-13-16-6-7-17(23-16)18(21)20-9-3-5-15(11-20)22-12-14-4-2-8-19-10-14/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3
• InChIKey: XBZDYEDRIVSIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8318487
• LogD (pH = 7.4): 1.8911717
• Log P: 1.8919971
• 摩尔折射率: 95.5581 cm^3
• 极化性: 36.491886 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.64
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6