N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-4-carboxamide

• ChemBase编号: 362423
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: N1(C(=O)CC(NC(=O)c2ccncc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccncc1
• InChI: InChI=1S/C17H16FN3O2/c18-14-3-1-2-12(8-14)10-21-11-15(9-16(21)22)20-17(23)13-4-6-19-7-5-13/h1-8,15H,9-11H2,(H,20,23)
• InChIKey: SMRHITHMDGUAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.249692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9376165
• LogD (pH = 7.4): 0.9406733
• Log P: 0.9407125
• 摩尔折射率: 82.806 cm^3
• 极化性: 31.243244 Å^3
• 极化表面积: 62.3 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: 2.18
• LOG S: -3.03
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4