2-(cyclohex-1-en-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 817012
• Molecular Formular: C19H25FN2O
• Molecular Mass: 316.4130032
• Monoisotopic Mass: 316.19509165
• SMILES: N1(C(=O)CC2=CCCCC2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H25FN2O/c20-16-8-10-17(11-9-16)21-18-7-4-12-22(14-18)19(23)13-15-5-2-1-3-6-15/h5,8-11,18,21H,1-4,6-7,12-14H2
• InChIKey: QZRYXUPEVJYDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-(1-cyclohexen-1-ylacetyl)-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1551414
• LogD (pH = 7.4): 3.1958094
• Log P: 3.1963534
• Molar Refractivity: 92.597 cm^3
• Polarizability: 34.569283 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.17
• LOG S: -5.07
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4