6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 413044
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)12-4-5-14(21-9-12)24-7-1-2-13(10-24)23-16(26)11-3-6-15(25)22-8-11/h3-6,8-9,13H,1-2,7,10H2,(H,22,25)(H,23,26)
• InChIKey: NSUFWUZXQMAHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-oxo-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyridine-3-carboxamide
• 别名: 6-oxo-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Log P: 1.498612
• 摩尔折射率: 90.6225 cm^3
• 极化性: 32.504433 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.587565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3105738
• LogD (pH = 7.4): 1.4953564

Provided by Chembridge

• Log P: 1.04
• LOG S: -2.76
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2