methyl 4-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate

• ChemBase ID: 674282
• Molecular Formular: C20H27FN2O4
• Molecular Mass: 378.4377832
• Monoisotopic Mass: 378.19548557
• SMILES: N1(C(=O)CCC(=O)OC)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C20H27FN2O4/c1-14-12-16(21)6-7-17(14)22-18(24)8-5-15-4-3-11-23(13-15)19(25)9-10-20(26)27-2/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,22,24)
• InChIKey: DTLCRNHJDZLRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate
• IUPAC Traditional name: methyl 4-(3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-4-oxobutanoate
• Synonyms: methyl 4-(3-{3-[(4-fluoro-2-methylphenyl)amino]-3-oxopropyl}-1-piperidinyl)-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2624803
• LogD (pH = 7.4): 2.2624803
• Log P: 2.2624803
• Molar Refractivity: 100.9376 cm^3
• Polarizability: 38.20182 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -4.98
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7