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

• ChemBase编号: 440967
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c(ccc(c2)OC)OC)C(c2ncccc2)CCCC1
• Canonical SMILES: COc1ccc(c(c1)Cc1nnc(o1)CCC(=O)N1CCCCC1c1ccccn1)OC
• InChI: InChI=1S/C24H28N4O4/c1-30-18-9-10-21(31-2)17(15-18)16-23-27-26-22(32-23)11-12-24(29)28-14-6-4-8-20(28)19-7-3-5-13-25-19/h3,5,7,9-10,13,15,20H,4,6,8,11-12,14,16H2,1-2H3
• InChIKey: DISPYEQNOBYSAL-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-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 2-(1-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8214058
• LogD (pH = 7.4): 1.8354967
• Log P: 1.8356795
• 摩尔折射率: 119.843 cm^3
• 极化性: 45.75286 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.29
• LOG S: -4.89
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 6