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

• ChemBase编号: 423305
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H24N4O3/c1-27-18-7-4-15(5-8-18)11-19-23-21(28-24-19)17-6-9-20(22-12-17)25-10-2-3-16(13-25)14-26/h4-9,12,16,26H,2-3,10-11,13-14H2,1H3
• InChIKey: XNFAPVXDLROTFP-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-yl]methanol
• IUPAC传统名: [1-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-yl]methanol
• 别名: (1-{5-[3-(4-methoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2930613
• LogD (pH = 7.4): 3.375808
• Log P: 3.3769772
• 摩尔折射率: 118.6139 cm^3
• 极化性: 40.77171 Å^3
• 极化表面积: 84.51 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.29
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5