N-(2-fluoro-5-methylphenyl)-2-{[2-(4-hydroxypiperidin-1-yl)ethyl]amino}acetamide

• ChemBase编号: 857535
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: c1(NC(=O)CNCCN2CCC(CC2)O)c(ccc(c1)C)F
• Canonical SMILES: OC1CCN(CC1)CCNCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C16H24FN3O2/c1-12-2-3-14(17)15(10-12)19-16(22)11-18-6-9-20-7-4-13(21)5-8-20/h2-3,10,13,18,21H,4-9,11H2,1H3,(H,19,22)
• InChIKey: KJWGNJYZARSMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-2-{[2-(4-hydroxypiperidin-1-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-2-{[2-(4-hydroxypiperidin-1-yl)ethyl]amino}acetamide
• 别名: N-(2-fluoro-5-methylphenyl)-2-{[2-(4-hydroxypiperidin-1-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.556401
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9484303
• LogD (pH = 7.4): -0.18780196
• Log P: 0.7122342
• 摩尔折射率: 86.0563 cm^3
• 极化性: 32.48089 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 0.49
• LOG S: -1.88
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6