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

• ChemBase编号: 536776
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H32N4O3/c1-3-14-26-15-12-18(13-16-26)23-20(27)9-11-22-25-24-21(29-22)10-6-17-4-7-19(28-2)8-5-17/h4-5,7-8,18H,3,6,9-16H2,1-2H3,(H,23,27)
• InChIKey: QKVOYZHGYXKVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-propylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-propylpiperidin-4-yl)propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-propyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.197095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7961055
• LogD (pH = 7.4): -0.27433854
• Log P: 1.4697849
• 摩尔折射率: 113.987 cm^3
• 极化性: 43.34532 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.9
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7