2-{4-[5-(1-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl}ethan-1-ol

• ChemBase编号: 783386
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(onc1c1ccc(cc1)CCO)C1N(C)CCCC1
• Canonical SMILES: OCCc1ccc(cc1)c1noc(n1)C1CCCCN1C
• InChI: InChI=1S/C16H21N3O2/c1-19-10-3-2-4-14(19)16-17-15(18-21-16)13-7-5-12(6-8-13)9-11-20/h5-8,14,20H,2-4,9-11H2,1H3
• InChIKey: ZTDCJSSJEDIBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.822953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6785874
• LogD (pH = 7.4): 2.342793
• Log P: 2.7308352
• 摩尔折射率: 93.4131 cm^3
• 极化性: 31.779982 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.64
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4