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

• ChemBase编号: 566096
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(noc(c1)C)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c1-10-7-13(22-25-10)15(24)21-12-3-2-6-23(9-12)14-5-4-11(8-20-14)16(17,18)19/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,21,24)
• InChIKey: YQNKAISTDUCOHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.534652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4394476
• LogD (pH = 7.4): 2.6244733
• Log P: 2.6274822
• 摩尔折射率: 86.1119 cm^3
• 极化性: 30.524584 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.89
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3