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

• ChemBase编号: 413899
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-15-17-7-4-12-25(14-17)20-11-9-18(13-22-20)21-23-19(24-27-21)10-8-16-5-2-1-3-6-16/h1-3,5-6,9,11,13,17,26H,4,7-8,10,12,14-15H2
• InChIKey: ACSJLPFBRQTQAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9093392
• LogD (pH = 7.4): 3.9921308
• Log P: 3.9933007
• 摩尔折射率: 116.7517 cm^3
• 极化性: 40.017006 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: 2.9
• LOG S: -5.95
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6