N-(3-fluoro-4-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 495707
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N1(C(=O)CCC1)C1CN(CC(=O)Nc2cc(c(cc2)C)F)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C18H24FN3O2/c1-13-6-7-14(10-16(13)19)20-17(23)12-21-8-2-4-15(11-21)22-9-3-5-18(22)24/h6-7,10,15H,2-5,8-9,11-12H2,1H3,(H,20,23)
• InChIKey: ZFNXCHWTWFMSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• 别名: N-(3-fluoro-4-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.332313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67890584
• LogD (pH = 7.4): 1.647886
• Log P: 1.6966844
• 摩尔折射率: 92.0044 cm^3
• 极化性: 34.50995 Å^3
• 极化表面积: 52.65 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: 2.64
• LOG S: -3.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4