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

• ChemBase编号: 638520
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: n1c(onc1CSC)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CSCc1noc(n1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C16H27N3O3S/c1-12-9-19(10-15-17-14(11-23-2)18-22-15)6-5-16(12,20)13-3-7-21-8-4-13/h12-13,20H,3-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: OIJJATPNGTWNMK-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39599833
• LogD (pH = 7.4): 0.82833594
• Log P: 0.9262723
• 摩尔折射率: 92.9722 cm^3
• 极化性: 35.69358 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.32
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5