6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 389901
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)CCC)C1)Cc1ncccc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O3/c1-2-5-15-10-17(26-22-15)11-21-19(25)14-7-8-18(24)23(12-14)13-16-6-3-4-9-20-16/h3-4,6,9-10,14H,2,5,7-8,11-13H2,1H3,(H,21,25)
• InChIKey: AHXUKHALLLEHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-[(3-propyl-5-isoxazolyl)methyl]-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.263612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74009836
• LogD (pH = 7.4): 0.75755966
• Log P: 0.75778776
• 摩尔折射率: 96.2454 cm^3
• 极化性: 36.90112 Å^3
• 极化表面积: 88.33 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: 0.24
• LOG S: -3.08
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5