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

• ChemBase ID: 512863
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C23H25FN4O2/c1-15-13-17(24)9-10-19(15)25-21(29)11-8-16-5-4-12-28(14-16)23(30)22-18-6-2-3-7-20(18)26-27-22/h2-3,6-7,9-10,13,16H,4-5,8,11-12,14H2,1H3,(H,25,29)(H,26,27)
• InChIKey: BPPXFAIPRIOQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-indazol-3-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8548014
• LogD (pH = 7.4): 3.854137
• Log P: 3.8548102
• Molar Refractivity: 115.5888 cm^3
• Polarizability: 43.697845 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -6.6
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5