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

• ChemBase编号: 373688
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(N1CCC(NCC(=O)Nc2c(ccc(c2)C)F)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CNC1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H26FN3O2/c1-15-3-6-17(7-4-15)22(28)26-11-9-18(10-12-26)24-14-21(27)25-20-13-16(2)5-8-19(20)23/h3-8,13,18,24H,9-12,14H2,1-2H3,(H,25,27)
• InChIKey: JZKCQNOAYGAZPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.559105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17121908
• LogD (pH = 7.4): 1.8342828
• Log P: 2.9968264
• 摩尔折射率: 109.7469 cm^3
• 极化性: 40.828293 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5