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

• ChemBase编号: 623346
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: OC(c1ccccc1)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c23-19-9-5-4-8-18(19)14-20-24-21(28-25-20)15-26-12-10-17(11-13-26)22(27)16-6-2-1-3-7-16/h1-9,17,22,27H,10-15H2
• InChIKey: JOZWTABALDSTFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6350873
• LogD (pH = 7.4): 3.824356
• Log P: 3.9132776
• 摩尔折射率: 106.9316 cm^3
• 极化性: 40.34719 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.14
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6