3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 598233
• Molecular Formular: C23H31FN2O2
• Molecular Mass: 386.5028432
• Monoisotopic Mass: 386.23695646
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H31FN2O2/c1-17-14-20(24)10-11-21(17)25-22(27)12-9-19-8-5-13-26(16-19)23(28)15-18-6-3-2-4-7-18/h6,10-11,14,19H,2-5,7-9,12-13,15-16H2,1H3,(H,25,27)
• InChIKey: YBMIMVVVVBTWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1882467
• LogD (pH = 7.4): 4.1882477
• Log P: 4.1882477
• Molar Refractivity: 111.9025 cm^3
• Polarizability: 41.919662 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -6.36
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6