[3-(3-methylbut-2-en-1-yl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 410901
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: n1c(onc1CSC)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C16H27N3O2S/c1-13(2)5-7-16(12-20)6-4-8-19(11-16)9-15-17-14(10-22-3)18-21-15/h5,20H,4,6-12H2,1-3H3
• InChIKey: LYVPKPSWZNMYCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2748426
• LogD (pH = 7.4): 2.4229743
• Log P: 2.5024228
• 摩尔折射率: 93.6364 cm^3
• 极化性: 35.457394 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: 2.75
• LOG S: -2.91
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7