N-(4-fluoro-3-methylphenyl)-3-[(6-oxopiperazin-2-yl)formamido]propanamide

• ChemBase编号: 705579
• 分子式: C15H19FN4O3
• 平均质量: 322.3347632
• 单一同位素质量: 322.14411871
• SMILES: N1C(C(=O)NCCC(=O)Nc2cc(c(cc2)F)C)CNCC1=O
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)F)CCNC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C15H19FN4O3/c1-9-6-10(2-3-11(9)16)19-13(21)4-5-18-15(23)12-7-17-8-14(22)20-12/h2-3,6,12,17H,4-5,7-8H2,1H3,(H,18,23)(H,19,21)(H,20,22)
• InChIKey: LNLTUWAEIOYALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-3-methylphenyl)-3-[(6-oxopiperazin-2-yl)formamido]propanamide
• IUPAC传统名: N-(4-fluoro-3-methylphenyl)-3-[(6-oxopiperazin-2-yl)formamido]propanamide
• 别名: N-{3-[(4-fluoro-3-methylphenyl)amino]-3-oxopropyl}-6-oxopiperazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.713811
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.4550909
• LogD (pH = 7.4): -0.5941763
• Log P: -0.55759233
• 摩尔折射率: 82.3956 cm^3
• 极化性: 31.01478 Å^3
• 极化表面积: 99.33 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: 4
• 质子供体: 4
• Log P: -0.13
• LOG S: -2.75
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 5