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

• ChemBase ID: 314671
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccc1C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H27N3O2/c1-19-5-2-3-6-21(19)18-28-15-12-20(13-16-28)25(29)27-22-8-10-23(11-9-22)30-24-7-4-14-26-17-24/h2-11,14,17,20H,12-13,15-16,18H2,1H3,(H,27,29)
• InChIKey: QQOHBFYXWGTRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88850826
• LogD (pH = 7.4): 2.434411
• Log P: 4.2180915
• Molar Refractivity: 120.385 cm^3
• Polarizability: 46.015316 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.06
• LOG S: -4.49
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6