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

• ChemBase编号: 403706
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C22H31N3O5/c1-27-13-11-17-6-4-5-12-25(17)22(26)10-9-20-23-24-21(30-20)15-16-14-18(28-2)7-8-19(16)29-3/h7-8,14,17H,4-6,9-13,15H2,1-3H3
• InChIKey: IPPGXPVFTURJRM-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-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[2-(2-methoxyethyl)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1082016
• LogD (pH = 7.4): 1.108202
• Log P: 1.108202
• 摩尔折射率: 113.7433 cm^3
• 极化性: 43.30108 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.45
• LOG S: -3.65
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7