4-{2-[1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 544212
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(onc1CSC)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C18H25N3O2S/c1-24-13-17-19-18(23-20-17)12-21-11-3-2-4-15(21)8-5-14-6-9-16(22)10-7-14/h6-7,9-10,15,22H,2-5,8,11-13H2,1H3
• InChIKey: VJDWPMUMNUQPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-{2-[1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-piperidinyl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.301028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9646363
• LogD (pH = 7.4): 3.6020665
• Log P: 3.9526803
• 摩尔折射率: 99.4101 cm^3
• 极化性: 37.83098 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.08
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7