3-methyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]butan-1-ol

• ChemBase编号: 697913
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(oc(nn1)CCC)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C15H27N3O2/c1-4-5-14-16-17-15(20-14)18-8-6-12(7-9-18)13(19)10-11(2)3/h11-13,19H,4-10H2,1-3H3
• InChIKey: CTKCLNYWPKYGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]butan-1-ol
• IUPAC传统名: 3-methyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]butan-1-ol
• 别名: 3-methyl-1-[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.938639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4644938
• LogD (pH = 7.4): 2.4644942
• Log P: 2.4644942
• 摩尔折射率: 81.1888 cm^3
• 极化性: 30.341597 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.94
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6