1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 837304
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(Cc2nc(oc2)C)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1coc(n1)C)N1CCCCC1
• InChI: InChI=1S/C16H26N4O2/c1-13-18-14(12-22-13)11-19-9-5-16(6-10-19,15(17)21)20-7-3-2-4-8-20/h12H,2-11H2,1H3,(H2,17,21)
• InChIKey: NHHXAIAJOCZKGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3972332
• LogD (pH = 7.4): -1.4635981
• Log P: -0.16256931
• 摩尔折射率: 84.7683 cm^3
• 极化性: 32.982937 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.8
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4