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

• ChemBase编号: 717237
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1C1CCN(CC1)C(C)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1noc(n1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H23N3O2/c1-12(2)20-9-7-15(8-10-20)17-18-16(19-22-17)14-5-3-13(11-21)4-6-14/h3-6,12,15,21H,7-11H2,1-2H3
• InChIKey: XOGLJRATMDWMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.7806115
• 摩尔折射率: 98.2355 cm^3
• 极化性: 33.617634 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
• Acid pKa: 14.868584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40971082
• LogD (pH = 7.4): 1.2897096

Provided by Chembridge

• Log P: 1.81
• LOG S: -1.94
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1