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

• ChemBase编号: 659603
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O2/c24-19-5-3-4-18(14-19)15-22-25-23(29-26-22)16-27-13-2-1-6-20(27)10-7-17-8-11-21(28)12-9-17/h3-5,8-9,11-12,14,20,28H,1-2,6-7,10,13,15-16H2
• InChIKey: SBBGIYXCXXAUJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.301733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0780683
• LogD (pH = 7.4): 4.813332
• Log P: 5.3540435
• 摩尔折射率: 111.8682 cm^3
• 极化性: 42.09742 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.77
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7