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

• ChemBase编号: 453284
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c29-17-15-22-8-4-5-16-28(22)25(30)14-13-23-26-27-24(31-23)18-19-9-11-21(12-10-19)20-6-2-1-3-7-20/h1-3,6-7,9-12,22,29H,4-5,8,13-18H2
• InChIKey: HRMLSCXKBDPJPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.427643
• LogD (pH = 7.4): 2.4276433
• Log P: 2.4276433
• 摩尔折射率: 121.2019 cm^3
• 极化性: 47.24701 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.95
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8