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

• ChemBase编号: 538398
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(noc1CN1C(CCc2cc(O)ccc2)CCCC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-20-11-6-7-17(15-20)12-13-19-10-4-5-14-25(19)16-21-23-22(24-27-21)18-8-2-1-3-9-18/h1-3,6-9,11,15,19,26H,4-5,10,12-14,16H2
• InChIKey: HWYCPVUJAWADAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 10.108414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.550876
• LogD (pH = 7.4): 4.341596
• Log P: 5.1411624
• 摩尔折射率: 117.7166 cm^3
• 极化性: 41.373837 Å^3
• 极化表面积: 62.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.25
• 极化表面积: 62.39 Å^2