(3-ethyl-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-yl)methanol

• ChemBase编号: 761662
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: N1(c2ncc(cc2)CSC)CC(CO)(CCC1)CC
• Canonical SMILES: CSCc1ccc(nc1)N1CCCC(C1)(CC)CO
• InChI: InChI=1S/C15H24N2OS/c1-3-15(12-18)7-4-8-17(11-15)14-6-5-13(9-16-14)10-19-2/h5-6,9,18H,3-4,7-8,10-12H2,1-2H3
• InChIKey: YGTUFGSBXDKNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-yl)methanol
• 别名: (3-ethyl-1-{5-[(methylthio)methyl]pyridin-2-yl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4060493
• LogD (pH = 7.4): 3.0631928
• Log P: 3.086241
• 摩尔折射率: 83.5261 cm^3
• 极化性: 31.93367 Å^3
• 极化表面积: 36.36 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: 2.15
• LOG S: -3.08
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5