3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide

• ChemBase ID: 713331
• Molecular Formular: C19H28FN3O3
• Molecular Mass: 365.4423232
• Monoisotopic Mass: 365.21146999
• SMILES: N1(C(=O)NCCOC)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: COCCNC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C19H28FN3O3/c1-14-12-16(20)6-7-17(14)22-18(24)8-5-15-4-3-10-23(13-15)19(25)21-9-11-26-2/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: DPBXMUBKPKYOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{2-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-methoxyethyl)piperidine-1-carboxamide
• Synonyms: 3-{3-[(4-fluoro-2-methylphenyl)amino]-3-oxopropyl}-N-(2-methoxyethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1348784
• LogD (pH = 7.4): 2.1348786
• Log P: 2.1348786
• Molar Refractivity: 99.8921 cm^3
• Polarizability: 37.40645 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -4.13
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7