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

• ChemBase编号: 444370
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C25H27FN4O2/c1-17-15-19(26)9-10-22(17)29-23(31)11-8-18-5-4-14-30(16-18)25(32)21-7-3-2-6-20(21)24-27-12-13-28-24/h2-3,6-7,9-10,12-13,15,18H,4-5,8,11,14,16H2,1H3,(H,27,28)(H,29,31)
• InChIKey: FAGLFUWTHUGGAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.352217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4865656
• LogD (pH = 7.4): 4.0332575
• Log P: 4.0521984
• 摩尔折射率: 134.0021 cm^3
• 极化性: 46.458347 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: 3.05
• LOG S: -6.62
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6