N-(2-phenylethyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxamide

• ChemBase编号: 591587
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(oc(nn1)CCC)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-6-17-21-22-19(25-17)23-13-10-16(11-14-23)18(24)20-12-9-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,20,24)
• InChIKey: VGDRULFWQKTQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxamide
• 别名: N-(2-phenylethyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.177756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5181265
• LogD (pH = 7.4): 2.518127
• Log P: 2.518127
• 摩尔折射率: 99.0225 cm^3
• 极化性: 36.833942 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.22
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7