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

• ChemBase编号: 443984
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-16-18-11-13-26(14-12-18)21-10-9-19(15-23-21)22-24-20(25-28-22)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-10,15,18,27H,4,7-8,11-14,16H2
• InChIKey: AYLWBRROAUINOS-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-4-yl)methanol
• IUPAC传统名: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)methanol
• 别名: (1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2836657
• LogD (pH = 7.4): 4.367043
• Log P: 4.368222
• 摩尔折射率: 121.4515 cm^3
• 极化性: 41.85955 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: 3.86
• LOG S: -5.26
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7