1-[3-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 365537
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1c(oc(n1)CCC(=O)N1CC(CO)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-16-17-5-4-14-26(15-17)22(28)13-12-21-24-25-23(29-21)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,17,27H,4-5,12-16H2
• InChIKey: YHWFYODLIJYEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)piperidin-1-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: (1-{3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.035235
• LogD (pH = 7.4): 2.0352352
• Log P: 2.0352352
• 摩尔折射率: 122.6145 cm^3
• 极化性: 44.341007 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: 0.67
• LOG S: -5.17
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6