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

• ChemBase编号: 444922
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H20FN3O2/c17-13-5-3-4-12(8-13)9-15-18-16(22-19-15)10-20-7-2-1-6-14(20)11-21/h3-5,8,14,21H,1-2,6-7,9-11H2
• InChIKey: MYYCQGKWGHWRPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1284935
• LogD (pH = 7.4): 2.4072416
• Log P: 2.5211692
• 摩尔折射率: 82.211 cm^3
• 极化性: 30.799335 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.111869

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.39
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5