N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 660012
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: N1(C(=O)CC(NC(=O)c2cnccc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1cccnc1)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O2/c19-18(20,21)15-6-2-1-4-13(15)10-24-11-14(8-16(24)25)23-17(26)12-5-3-7-22-9-12/h1-7,9,14H,8,10-11H2,(H,23,26)
• InChIKey: XTKHXTWTHSXGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)pyridine-3-carboxamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.924022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6707795
• LogD (pH = 7.4): 1.6757945
• Log P: 1.6758591
• 摩尔折射率: 88.5633 cm^3
• 极化性: 32.688663 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4