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

• ChemBase ID: 323137
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1c(O)cccc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H25N3O3/c28-23-9-2-1-6-18(23)17-27-15-4-3-8-22(27)24(29)26-19-10-12-20(13-11-19)30-21-7-5-14-25-16-21/h1-2,5-7,9-14,16,22,28H,3-4,8,15,17H2,(H,26,29)
• InChIKey: UDGPZOCNDMNCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.892153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3833051
• LogD (pH = 7.4): 3.1500604
• Log P: 3.462312
• Molar Refractivity: 116.9147 cm^3
• Polarizability: 44.83883 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: 4.01
• LOG S: -4.04
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6