3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 511534
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: n1nc(oc1COc1ccccc1)CCC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1nnc(o1)COc1ccccc1
• InChI: InChI=1S/C23H26N4O4/c28-23(27-13-5-9-20(15-27)29-16-18-6-4-12-24-14-18)11-10-21-25-26-22(31-21)17-30-19-7-2-1-3-8-19/h1-4,6-8,12,14,20H,5,9-11,13,15-17H2
• InChIKey: HJYRDGJCDLIDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 3-{[(1-{3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0482321
• LogD (pH = 7.4): 1.1075552
• Log P: 1.1083806
• 摩尔折射率: 115.0464 cm^3
• 极化性: 44.0079 Å^3
• 极化表面积: 90.58 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: 7
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.56
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 9