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

• ChemBase编号: 655229
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(onc1CSC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O3S/c1-24-11-15-18-16(23-19-15)10-20-8-2-3-14(9-20)12-4-6-13(7-5-12)17(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,21,22)
• InChIKey: JTERLWXURRHYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9420152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11547006
• LogD (pH = 7.4): -0.13033026
• Log P: 0.11166393
• 摩尔折射率: 95.6132 cm^3
• 极化性: 35.89341 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.18
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6