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

• ChemBase编号: 672956
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1CN1C(CCO)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: OCCC1CCCCN1Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3/c1-22-15-7-5-13(6-8-15)17-18-16(23-19-17)12-20-10-3-2-4-14(20)9-11-21/h5-8,14,21H,2-4,9-12H2,1H3
• InChIKey: BFVYDWGFPCFCFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.120506436
• LogD (pH = 7.4): 1.8255162
• Log P: 2.288392
• 摩尔折射率: 99.388 cm^3
• 极化性: 34.3802 Å^3
• 极化表面积: 71.62 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: 2.27
• LOG S: -1.95
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5