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

• ChemBase编号: 329656
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H24N4O4/c1-27-17-7-3-6-16(19(17)28-2)20-23-21(29-24-20)15-8-9-18(22-11-15)25-10-4-5-14(12-25)13-26/h3,6-9,11,14,26H,4-5,10,12-13H2,1-2H3
• InChIKey: HQHPWBFRHAZESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)methanol
• 别名: (1-{5-[3-(2,3-dimethoxyphenyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1346796
• LogD (pH = 7.4): 3.2169535
• Log P: 3.2181153
• 摩尔折射率: 131.1419 cm^3
• 极化性: 42.22567 Å^3
• 极化表面积: 93.74 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: 7
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.15
• 极化表面积: 93.74 Å^2
• 可自由旋转的化学键: 4