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

• ChemBase ID: 685397
• Molecular Formular: C23H31FN2O2
• Molecular Mass: 386.5028432
• Monoisotopic Mass: 386.23695646
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H31FN2O2/c24-21-9-6-20(7-10-21)17-25-22(27)11-8-18-12-14-26(15-13-18)23(28)16-19-4-2-1-3-5-19/h4,6-7,9-10,18H,1-3,5,8,11-17H2,(H,25,27)
• InChIKey: LRHWBASRDXRYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3037767
• LogD (pH = 7.4): 3.3037772
• Log P: 3.3037772
• Molar Refractivity: 109.9925 cm^3
• Polarizability: 42.003902 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.27
• LOG S: -5.62
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7