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

• ChemBase编号: 455681
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC[C@H]2[C@H](O)CNCC2)cc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-19-15-23-12-11-17(19)13-24-20-10-9-18(14-25-20)22-26-21(27-29-22)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,17,19,23,28H,4,7-8,11-13,15H2,(H,24,25)/t17-,19+/m0/s1
• InChIKey: WMBVLDURVBICCY-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.546446
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.43534255
• LogD (pH = 7.4): 0.7090902
• Log P: 3.0011313
• 摩尔折射率: 124.9115 cm^3
• 极化性: 43.387074 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.26
• LOG S: -3.85
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 8