1-cycloheptyl-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 413975
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCCC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c28-24(19-13-16-27(17-14-19)21-6-3-1-2-4-7-21)26-20-9-11-22(12-10-20)29-23-8-5-15-25-18-23/h5,8-12,15,18-19,21H,1-4,6-7,13-14,16-17H2,(H,26,28)
• InChIKey: YWGKYDUBXBEDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-cycloheptyl-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6961741
• LogD (pH = 7.4): 1.4115293
• Log P: 4.2240357
• Molar Refractivity: 116.3464 cm^3
• Polarizability: 44.969437 Å^3
• Polar Surface Area: 54.46 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: 4.15
• LOG S: -4.59
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5