1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 630768
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(noc1CN1CCC(N2CCCCC2)(C(=O)N)CC1)c1ccccc1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1onc(n1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c21-19(26)20(25-11-5-2-6-12-25)9-13-24(14-10-20)15-17-22-18(23-27-17)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H2,21,26)
• InChIKey: APFQPBKHCMSULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.778396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4344134
• LogD (pH = 7.4): 0.6236299
• Log P: 1.8422444
• 摩尔折射率: 115.4946 cm^3
• 极化性: 40.615776 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.26
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5