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

• ChemBase编号: 725494
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1nc(oc1CCC(=O)N1C(CCO)CCCC1)CCCCc1ccccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c26-17-15-19-11-6-7-16-25(19)22(27)14-13-21-24-23-20(28-21)12-5-4-10-18-8-2-1-3-9-18/h1-3,8-9,19,26H,4-7,10-17H2
• InChIKey: IDXCKOUYHZFKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-(1-{3-[5-(4-phenylbutyl)-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): 2.1141236
• LogD (pH = 7.4): 2.114124
• Log P: 2.114124
• 摩尔折射率: 109.8687 cm^3
• 极化性: 41.76307 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -5.32
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 10