(3R,4R)-4-cyclobutyl-3-methyl-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 574122
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: n1c(onc1CSC)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: CSCc1noc(n1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C15H25N3O2S/c1-11-8-18(7-6-15(11,19)12-4-3-5-12)9-14-16-13(10-21-2)17-20-14/h11-12,19H,3-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: PWNANJXPQLHUDE-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42925844
• LogD (pH = 7.4): 1.6582512
• Log P: 1.7574565
• 摩尔折射率: 86.2217 cm^3
• 极化性: 33.140915 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.98
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5