1-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 639612
• 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)N1CCC(C(c2ccccc2)O)CC1)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)C1CCN(CC1)C(=O)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-21(12-11-20-24-25-23(29-20)19-9-5-2-6-10-19)26-15-13-18(14-16-26)22(28)17-7-3-1-4-8-17/h1-10,18,22,28H,11-16H2
• InChIKey: IXKXYXISVVKAKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1306932
• LogD (pH = 7.4): 2.1306932
• Log P: 2.1306932
• 摩尔折射率: 121.8599 cm^3
• 极化性: 42.977215 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: 0.43
• LOG S: -4.85
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6