3-methyl-1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 475326
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(O)(CCC2)C)cc1
• Canonical SMILES: CC1(O)CCCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-22(27)13-6-14-26(16-22)20-12-11-18(15-23-20)21-24-19(25-28-21)10-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,27H,5-6,9-10,13-14,16H2,1H3
• InChIKey: XADGARMEUPHPPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4176807
• LogD (pH = 7.4): 4.496262
• Log P: 4.497367
• 摩尔折射率: 121.0509 cm^3
• 极化性: 41.85949 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.33
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6