4-fluoro-3-[({3-[(1-methylpiperidin-4-yl)oxy]propyl}carbamoyl)amino]benzamide

• ChemBase编号: 325140
• 分子式: C17H25FN4O3
• 平均质量: 352.4038032
• 单一同位素质量: 352.1910689
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1F)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNC(=O)Nc1cc(ccc1F)C(=O)N
• InChI: InChI=1S/C17H25FN4O3/c1-22-8-5-13(6-9-22)25-10-2-7-20-17(24)21-15-11-12(16(19)23)3-4-14(15)18/h3-4,11,13H,2,5-10H2,1H3,(H2,19,23)(H2,20,21,24)
• InChIKey: WOLXKZBSKYXAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-[({3-[(1-methylpiperidin-4-yl)oxy]propyl}carbamoyl)amino]benzamide
• IUPAC传统名: 4-fluoro-3-[({3-[(1-methylpiperidin-4-yl)oxy]propyl}carbamoyl)amino]benzamide
• 别名: 4-fluoro-3-{[({3-[(1-methylpiperidin-4-yl)oxy]propyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.395871
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0644107
• LogD (pH = 7.4): -1.4689226
• Log P: 0.1342193
• 摩尔折射率: 95.1492 cm^3
• 极化性: 35.138123 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.52
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7