1-(2-phenylpropyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 831053
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC(c2ccccc2)C)CC1
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C26H29N3O2/c1-20(21-6-3-2-4-7-21)19-29-16-13-22(14-17-29)26(30)28-23-9-11-24(12-10-23)31-25-8-5-15-27-18-25/h2-12,15,18,20,22H,13-14,16-17,19H2,1H3,(H,28,30)
• InChIKey: XYYHSQUZIJPWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylpropyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-phenylpropyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2-phenylpropyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9274165
• LogD (pH = 7.4): 2.2637782
• Log P: 4.358304
• Molar Refractivity: 124.5704 cm^3
• Polarizability: 47.8622 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -5.01
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7