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

• ChemBase编号: 777945
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CC)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)(CC)CO
• InChI: InChI=1S/C15H23NO3S/c1-3-15(11-17)7-4-8-16(10-15)14(18)13-6-5-12(19-13)9-20-2/h5-6,17H,3-4,7-11H2,1-2H3
• InChIKey: QJAQWXKCBIASOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.7237448
• Log P: 1.7237448
• 摩尔折射率: 82.2351 cm^3
• 极化性: 31.416374 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.070912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7237448

Provided by Chembridge

• Log P: 1.61
• LOG S: -2.74
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1