N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 515384
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(no2)CC(C)C)C1)CCc1ncccc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)11-18-12-19(28-24-18)13-23-21(27)16-6-7-20(26)25(14-16)10-8-17-5-3-4-9-22-17/h3-5,9,12,15-16H,6-8,10-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: VQKOWIJJNFXTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(3-isobutyl-5-isoxazolyl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2378438
• LogD (pH = 7.4): 1.2812347
• Log P: 1.2818196
• 摩尔折射率: 105.4934 cm^3
• 极化性: 40.57332 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.87
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7