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

• ChemBase编号: 415635
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1C)c1cnc(NCc2c(N3CC(O)CCC3)nccc2)cc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C19H22N6O2/c1-13-23-19(27-24-13)15-6-7-17(22-11-15)21-10-14-4-2-8-20-18(14)25-9-3-5-16(26)12-25/h2,4,6-8,11,16,26H,3,5,9-10,12H2,1H3,(H,21,22)
• InChIKey: NAHPREMRQNQKFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869633
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5591391
• LogD (pH = 7.4): 2.3459566
• Log P: 2.3708918
• 摩尔折射率: 115.4518 cm^3
• 极化性: 38.50619 Å^3
• 极化表面积: 100.2 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: 1.3
• LOG S: -2.98
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 5