4-(5-methylpyridin-2-yl)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidin-4-ol

• ChemBase编号: 713851
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H22N4O3/c1-3-4-14-19-20-15(24-14)16(22)21-9-7-17(23,8-10-21)13-6-5-12(2)11-18-13/h5-6,11,23H,3-4,7-10H2,1-2H3
• InChIKey: RVKDRLKBIWRLRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.397556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42770287
• LogD (pH = 7.4): 0.54455936
• Log P: 0.5462928
• 摩尔折射率: 89.74 cm^3
• 极化性: 33.34759 Å^3
• 极化表面积: 92.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.17
• 极化表面积: 92.35 Å^2