3-(2-methylpropyl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 383453
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1CN(c2ncccc2)CCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1CCCN(C1)c1ccccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)10-16-11-17(25-22-16)19(24)21-12-15-6-5-9-23(13-15)18-7-3-4-8-20-18/h3-4,7-8,11,14-15H,5-6,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: NCPFCHLZANSKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{[1-(2-pyridinyl)-3-piperidinyl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.45687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8096975
• LogD (pH = 7.4): 2.648322
• Log P: 2.6924715
• 摩尔折射率: 98.546 cm^3
• 极化性: 36.607048 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6