1-(cyclohex-1-ene-1-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 418032
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N1(C(=O)C2=CCCCC2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=CCCCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H27N3O3/c28-23(19-10-7-15-27(17-19)24(29)18-8-2-1-3-9-18)26-21-12-4-5-13-22(21)30-20-11-6-14-25-16-20/h4-6,8,11-14,16,19H,1-3,7,9-10,15,17H2,(H,26,28)
• InChIKey: FOQXYQVKJJZNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-1-ene-1-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohex-1-ene-1-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1-cyclohexen-1-ylcarbonyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.280402
• LogD (pH = 7.4): 3.326257
• Log P: 3.3268886
• Molar Refractivity: 116.9265 cm^3
• Polarizability: 44.404774 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.47
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5