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

• ChemBase编号: 741224
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1C)c1cnc(c2cc(cc(c2)CCC2NCCCC2)O)cc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-24-21(27-25-14)16-6-8-20(23-13-16)17-10-15(11-19(26)12-17)5-7-18-4-2-3-9-22-18/h6,8,10-13,18,22,26H,2-5,7,9H2,1H3
• InChIKey: HFHSJSULOPWREV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5801525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61105305
• LogD (pH = 7.4): 1.2447776
• Log P: 3.0738814
• 摩尔折射率: 115.4045 cm^3
• 极化性: 41.764668 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.16
• LOG S: -2.97
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5