3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(1-propylpiperidin-4-yl)propanamide

• ChemBase编号: 368816
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C22H32N4O4/c1-4-11-26-12-9-17(10-13-26)23-20(27)7-8-21-24-25-22(30-21)15-16-14-18(28-2)5-6-19(16)29-3/h5-6,14,17H,4,7-13,15H2,1-3H3,(H,23,27)
• InChIKey: CGSMMBACSFGMSR-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}-N-(1-propylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(1-propylpiperidin-4-yl)propanamide
• 别名: 3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]-N-(1-propyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.887784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3983452
• LogD (pH = 7.4): -0.87657845
• Log P: 0.86754495
• 摩尔折射率: 115.8492 cm^3
• 极化性: 44.112072 Å^3
• 极化表面积: 89.72 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: 1
• Log P: 0.05
• LOG S: -3.5
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6