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

• ChemBase编号: 401877
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(noc1CC1CCN(CC1)C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C16H21N3O2/c1-19-7-5-12(6-8-19)10-15-17-16(18-21-15)14-4-2-3-13(9-14)11-20/h2-4,9,12,20H,5-8,10-11H2,1H3
• InChIKey: CNSLNIJHCNZLRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8570286
• LogD (pH = 7.4): 0.8890507
• Log P: 2.2118413
• 摩尔折射率: 93.6432 cm^3
• 极化性: 31.776428 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: 1.5
• LOG S: -1.57
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4