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

• ChemBase编号: 682561
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-16-18-9-5-13-26(15-18)21-12-11-19(14-23-21)22-24-20(25-28-22)10-4-8-17-6-2-1-3-7-17/h1-3,6-7,11-12,14,18,27H,4-5,8-10,13,15-16H2
• InChIKey: WDFUXFVKYRJPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)methanol
• 别名: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)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): 4.329575
• LogD (pH = 7.4): 4.4123697
• Log P: 4.41354
• 摩尔折射率: 121.3527 cm^3
• 极化性: 41.859543 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.23
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7