N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 864319
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c1(noc2c1CCCC2)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)12-7-8-16(23-10-12)26-9-3-4-13(11-26)24-18(27)17-14-5-1-2-6-15(14)28-25-17/h7-8,10,13H,1-6,9,11H2,(H,24,27)
• InChIKey: QOSDCYKYPURRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.609381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4562342
• LogD (pH = 7.4): 3.6412604
• Log P: 3.6442685
• 摩尔折射率: 98.4759 cm^3
• 极化性: 35.182407 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: 3.69
• LOG S: -6.76
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3