1-(3-hydroxypiperidin-1-yl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 320604
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-20-7-4-14-26(16-20)23(28)13-12-21-24-25-22(29-21)15-17-8-10-19(11-9-17)18-5-2-1-3-6-18/h1-3,5-6,8-11,20,27H,4,7,12-16H2
• InChIKey: PHLJTPOLVAUWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxypiperidin-1-yl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-(3-hydroxypiperidin-1-yl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 1-{3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.867497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9231149
• LogD (pH = 7.4): 1.923115
• Log P: 1.923115
• 摩尔折射率: 111.7355 cm^3
• 极化性: 43.560696 Å^3
• 极化表面积: 79.46 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: 0.99
• LOG S: -4.99
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6