3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(1-propylpiperidin-4-yl)propanamide

• ChemBase编号: 387397
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(oc(n1)CCC(=O)NC1CCN(CC1)CCC)c1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-12-23-13-10-16(11-14-23)20-17(24)8-9-18-21-22-19(25-18)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,20,24)
• InChIKey: DTJMWDQURIYFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(1-propylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(1-propylpiperidin-4-yl)propanamide
• 别名: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(1-propyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.478298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0156372
• LogD (pH = 7.4): -0.49387026
• Log P: 1.2502532
• 摩尔折射率: 108.8618 cm^3
• 极化性: 37.97762 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.52
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5