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

• ChemBase编号: 315214
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O3/c29-25(28-17-7-12-22(18-28)30-19-21-10-5-2-6-11-21)16-15-24-27-26-23(31-24)14-13-20-8-3-1-4-9-20/h1-6,8-11,22H,7,12-19H2
• InChIKey: RPFHVJIDGLXYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)piperidin-1-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)piperidin-1-yl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 3-(benzyloxy)-1-{3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0880578
• LogD (pH = 7.4): 3.088058
• Log P: 3.088058
• 摩尔折射率: 120.5641 cm^3
• 极化性: 45.892807 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.08
• LOG S: -5.48
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9