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

• ChemBase编号: 607481
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1nc(oc1CCC(=O)N1C(CCO)CCCC1)CCCc1ccccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c25-16-14-18-10-4-5-15-24(18)21(26)13-12-20-23-22-19(27-20)11-6-9-17-7-2-1-3-8-17/h1-3,7-8,18,25H,4-6,9-16H2
• InChIKey: BSBSTDCSTNDVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-(1-{3-[5-(3-phenylpropyl)-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): 1.669555
• LogD (pH = 7.4): 1.6695553
• Log P: 1.6695553
• 摩尔折射率: 105.2677 cm^3
• 极化性: 39.924736 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -4.92
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 9