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

• ChemBase ID: 497364
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3/c28-21-4-1-3-18(15-21)17-27-13-10-19(11-14-27)24(29)26-20-6-8-22(9-7-20)30-23-5-2-12-25-16-23/h1-9,12,15-16,19,28H,10-11,13-14,17H2,(H,26,29)
• InChIKey: FAPLJUXKNSNVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.46072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63889575
• LogD (pH = 7.4): 2.4519887
• Log P: 3.1763887
• Molar Refractivity: 117.3247 cm^3
• Polarizability: 44.83875 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -4.02
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6