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

• ChemBase编号: 818091
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)cocc1
• Canonical SMILES: O=C(c1cocc1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)12-3-4-14(20-8-12)22-6-1-2-13(9-22)21-15(23)11-5-7-24-10-11/h3-5,7-8,10,13H,1-2,6,9H2,(H,21,23)
• InChIKey: JMDZIDHKGAXDTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.136325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.629736
• LogD (pH = 7.4): 2.8147645
• Log P: 2.8177705
• 摩尔折射率: 82.4056 cm^3
• 极化性: 29.575396 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.36
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3