1-[(4-hydroxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 743216
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(cc1)O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c28-20-12-9-18(10-13-20)17-27-15-5-4-8-22(27)24(29)26-19-11-14-23(25-16-19)30-21-6-2-1-3-7-21/h1-3,6-7,9-14,16,22,28H,4-5,8,15,17H2,(H,26,29)
• InChIKey: XWKLQSICCHLQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydroxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(4-hydroxyphenyl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-(4-hydroxybenzyl)-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9921212
• LogD (pH = 7.4): 4.3247538
• Log P: 4.462757
• Molar Refractivity: 117.2282 cm^3
• Polarizability: 44.84314 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: 4.89
• LOG S: -4.25
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6