N-(4-fluoro-2-methylphenyl)-3-[1-(3-fluoropyridine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 324823
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1c(F)cncc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccncc1F
• InChI: InChI=1S/C21H23F2N3O2/c1-14-11-16(22)5-6-19(14)25-20(27)7-4-15-3-2-10-26(13-15)21(28)17-8-9-24-12-18(17)23/h5-6,8-9,11-12,15H,2-4,7,10,13H2,1H3,(H,25,27)
• InChIKey: OSWUGHAVZYDLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-fluoropyridine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(3-fluoropyridine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: 3-[1-(3-fluoroisonicotinoyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)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): 3.0708985
• LogD (pH = 7.4): 3.0709271
• Log P: 3.0709274
• 摩尔折射率: 104.0052 cm^3
• 极化性: 38.218964 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.63
• LOG S: -3.42
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5