1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 620830
• 分子式: C17H27NO4S
• 平均质量: 341.46558
• 单一同位素质量: 341.16607935
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCCC(C1)(O)CO
• InChI: InChI=1S/C17H27NO4S/c1-3-4-8-23-10-14-9-15(22-13(14)2)16(20)18-7-5-6-17(21,11-18)12-19/h9,19,21H,3-8,10-12H2,1-2H3
• InChIKey: SYGGTMMVQAMFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6313254
• LogD (pH = 7.4): 1.631325
• Log P: 1.6313254
• 摩尔折射率: 93.5741 cm^3
• 极化性: 35.66007 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.05
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7