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

• ChemBase编号: 331613
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1nc(oc1CCC(=O)N1CC(OCCC)CCC1)CCCCc1ccccc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-2-17-28-20-12-8-16-26(18-20)23(27)15-14-22-25-24-21(29-22)13-7-6-11-19-9-4-3-5-10-19/h3-5,9-10,20H,2,6-8,11-18H2,1H3
• InChIKey: QKRIUMSRESXBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-(3-propoxypiperidin-1-yl)propan-1-one
• 别名: 1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-propoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1320524
• LogD (pH = 7.4): 3.1320524
• Log P: 3.1320524
• 摩尔折射率: 114.4261 cm^3
• 极化性: 43.673935 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -5.34
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9