6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 735881
• Molecular Formular: C26H32F3N3O4
• Molecular Mass: 507.5451896
• Monoisotopic Mass: 507.23449118
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C26H32F3N3O4/c27-26(28,29)19-6-4-5-18(15-19)25(36)11-13-32(14-12-25)16-20-7-8-21(23(34)31-20)22(33)30-17-24(35)9-2-1-3-10-24/h4-8,15,35-36H,1-3,9-14,16-17H2,(H,30,33)(H,31,34)
• InChIKey: PEHMAXHYJYAXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-6-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.169172
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.12299693
• LogD (pH = 7.4): 1.4648974
• Log P: 1.7618349
• Molar Refractivity: 131.3244 cm^3
• Polarizability: 48.909363 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.87
• LOG S: -6.91
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 6