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

• ChemBase编号: 458519
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)Cn2cncc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H25FN4O2/c1-15-11-17(21)5-6-18(15)23-19(26)7-4-16-3-2-9-25(12-16)20(27)13-24-10-8-22-14-24/h5-6,8,10-11,14,16H,2-4,7,9,12-13H2,1H3,(H,23,26)
• InChIKey: UTBCKQVCRCBOFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5476941
• LogD (pH = 7.4): 2.0121276
• Log P: 2.0715044
• 摩尔折射率: 102.6256 cm^3
• 极化性: 38.285187 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.28
• LOG S: -3.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6