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

• ChemBase编号: 633219
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(onc1Cc1ccccc1)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1onc(n1)Cc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c22-20(27)21(26-11-5-2-6-12-26)9-13-25(14-10-21)16-19-23-18(24-28-19)15-17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2,(H2,22,27)
• InChIKey: OEEMKEVRGJODQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2961829
• LogD (pH = 7.4): 0.6080589
• Log P: 1.8050222
• 摩尔折射率: 109.4298 cm^3
• 极化性: 41.69479 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.36
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6