1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 705275
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(oc(nn1)C1CCC1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C17H22N4O2/c1-12-5-6-14(18-11-12)17(22)7-9-21(10-8-17)16-20-19-15(23-16)13-3-2-4-13/h5-6,11,13,22H,2-4,7-10H2,1H3
• InChIKey: DKEDTOMBNXQRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6237195
• LogD (pH = 7.4): 1.7405763
• Log P: 1.7423097
• 摩尔折射率: 88.0652 cm^3
• 极化性: 32.714657 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.55
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3