3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[2-(methoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 827861
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C21H29N3O5/c1-26-14-16-6-4-5-11-24(16)21(25)10-9-19-22-23-20(29-19)13-15-12-17(27-2)7-8-18(15)28-3/h7-8,12,16H,4-6,9-11,13-14H2,1-3H3
• InChIKey: INGBOXKRIGNXQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0482421
• LogD (pH = 7.4): 1.0482422
• Log P: 1.0482422
• 摩尔折射率: 108.8779 cm^3
• 极化性: 41.46787 Å^3
• 极化表面积: 86.92 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: 0.35
• LOG S: -3.5
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6