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

• ChemBase编号: 531371
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CC(O)CCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)O
• InChI: InChI=1S/C20H22N4O3/c1-26-17-7-4-14(5-8-17)11-18-22-20(27-23-18)15-6-9-19(21-12-15)24-10-2-3-16(25)13-24/h4-9,12,16,25H,2-3,10-11,13H2,1H3
• InChIKey: BPWODUSQICODFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2257535
• LogD (pH = 7.4): 3.3047523
• Log P: 3.3058636
• 摩尔折射率: 113.6739 cm^3
• 极化性: 38.932747 Å^3
• 极化表面积: 84.51 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: 1
• Log P: 2.68
• LOG S: -5.01
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 4