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

• ChemBase编号: 376646
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: C(=O)(c1c(ccnc1)C)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cnccc1C
• InChI: InChI=1S/C19H20FN3O2/c1-13-6-8-21-11-17(13)19(25)22-16-10-18(24)23(12-16)9-7-14-2-4-15(20)5-3-14/h2-6,8,11,16H,7,9-10,12H2,1H3,(H,22,25)
• InChIKey: IIWCYSAKIWXLBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6953042
• LogD (pH = 7.4): 1.7421553
• Log P: 1.7427951
• 摩尔折射率: 92.6022 cm^3
• 极化性: 34.836594 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: 1.93
• LOG S: -3.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5