4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-ol

• ChemBase编号: 398380
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(oc(nn1)CCC)N1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-6-18-21-22-19(26-18)24-11-9-20(25,10-12-24)14-16-13-17(23-27-16)15-7-4-3-5-8-15/h3-5,7-8,13,25H,2,6,9-12,14H2,1H3
• InChIKey: IAPWNKGTYACYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-ol
• IUPAC传统名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-ol
• 别名: 4-[(3-phenylisoxazol-5-yl)methyl]-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.291856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.359028
• LogD (pH = 7.4): 2.359032
• Log P: 2.359032
• 摩尔折射率: 103.7297 cm^3
• 极化性: 39.414104 Å^3
• 极化表面积: 88.42 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 6