N-(2-fluoro-5-methylphenyl)-4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 317486
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCC(=O)Nc2c(ccc(c2)C)F)CC1)O
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H27FN4O3/c1-14-3-4-16(22)17(13-14)24-18(27)5-6-19(28)26-10-7-15(8-11-26)20(29)21-23-9-12-25(21)2/h3-4,9,12-13,15,20,29H,5-8,10-11H2,1-2H3,(H,24,27)
• InChIKey: WPZCWVFJVKSWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-4-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-4-oxobutanamide
• 别名: N-(2-fluoro-5-methylphenyl)-4-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.940547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8629229
• LogD (pH = 7.4): 1.2177731
• Log P: 1.225814
• 摩尔折射率: 108.7662 cm^3
• 极化性: 40.693356 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.1
• LOG S: -3.53
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6