[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 342488
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(oc(nn1)CC)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C15H20N4O2/c1-2-13-17-18-15(21-13)19-9-6-11(7-10-19)14(20)12-5-3-4-8-16-12/h3-5,8,11,14,20H,2,6-7,9-10H2,1H3
• InChIKey: PJWVBCKVTIEEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: [1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1001047
• LogD (pH = 7.4): 1.1488084
• Log P: 1.1494691
• 摩尔折射率: 80.1742 cm^3
• 极化性: 29.839767 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -1.31
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4