N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 353957
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C20H25FN4O2/c1-14-9-16(21)5-6-18(14)24-19(26)7-4-15-3-2-8-25(12-15)20(27)10-17-11-22-13-23-17/h5-6,9,11,13,15H,2-4,7-8,10,12H2,1H3,(H,22,23)(H,24,26)
• InChIKey: PBLQZLOPBUMUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-imidazol-4-ylacetyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.988653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.676631
• LogD (pH = 7.4): 2.3566544
• Log P: 2.3934436
• 摩尔折射率: 102.5799 cm^3
• 极化性: 38.284473 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6