N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyridine-4-carboxamide

• ChemBase编号: 662238
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: N1(C(=O)CC(NC(=O)c2ccncc2)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H18FN3O2/c19-15-3-1-13(2-4-15)7-10-22-12-16(11-17(22)23)21-18(24)14-5-8-20-9-6-14/h1-6,8-9,16H,7,10-12H2,(H,21,24)
• InChIKey: BRPAMMARUDVKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyridine-4-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.249695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2262777
• LogD (pH = 7.4): 1.2293345
• Log P: 1.2293737
• 摩尔折射率: 87.561 cm^3
• 极化性: 33.077507 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: 2.78
• LOG S: -3.41
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5