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

• ChemBase编号: 701938
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: C(c1cnc(N2CC(NC(=O)c3cnc(cc3)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: Cc1ccc(cn1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c1-12-4-5-13(9-22-12)17(26)24-15-3-2-8-25(11-15)16-7-6-14(10-23-16)18(19,20)21/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,24,26)
• InChIKey: DAFHUHGOZREBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-3-carboxamide
• 别名: 6-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.234542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3738146
• LogD (pH = 7.4): 2.5878334
• Log P: 2.5912228
• 摩尔折射率: 92.3268 cm^3
• 极化性: 33.456768 Å^3
• 极化表面积: 58.12 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: 3.54
• LOG S: -6.44
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3