N-(4-fluoro-2-methylphenyl)-2-{[1-(4-methylpiperazin-1-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 787596
• 分子式: C17H27FN4O
• 平均质量: 322.4208832
• 单一同位素质量: 322.21688972
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CNC(CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CC(NCC(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C17H27FN4O/c1-13-10-15(18)4-5-16(13)20-17(23)11-19-14(2)12-22-8-6-21(3)7-9-22/h4-5,10,14,19H,6-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: PPYAIYOFKGINGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-{[1-(4-methylpiperazin-1-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-{[1-(4-methylpiperazin-1-yl)propan-2-yl]amino}acetamide
• 别名: N-(4-fluoro-2-methylphenyl)-2-{[1-methyl-2-(4-methylpiperazin-1-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.864792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.143929
• LogD (pH = 7.4): 0.20537768
• Log P: 1.6578692
• 摩尔折射率: 92.8009 cm^3
• 极化性: 35.2089 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.28
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6