1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 401355
• Molecular Formular: C24H24ClN3O3
• Molecular Mass: 437.91866
• Monoisotopic Mass: 437.15061932
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cc(Cl)ccc1O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H24ClN3O3/c25-19-3-8-23(29)18(14-19)16-28-12-9-17(10-13-28)24(30)27-20-4-6-21(7-5-20)31-22-2-1-11-26-15-22/h1-8,11,14-15,17,29H,9-10,12-13,16H2,(H,27,30)
• InChIKey: SMCOOOYSEWGAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(5-chloro-2-hydroxyphenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(5-chloro-2-hydroxybenzyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6958895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1464487
• LogD (pH = 7.4): 2.8171976
• Log P: 3.0895116
• Molar Refractivity: 122.1295 cm^3
• Polarizability: 46.69641 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: 3.9
• LOG S: -4.66
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6