4-[hydroxy(pyridin-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

• ChemBase ID: 766600
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H27N3O3/c1-16(2)15-28-20-9-4-3-7-18(20)24-22(27)25-13-10-17(11-14-25)21(26)19-8-5-6-12-23-19/h3-9,12,17,21,26H,1,10-11,13-15H2,2H3,(H,24,27)
• InChIKey: DZQSCASVIHKHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[hydroxy(pyridin-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• IUPAC Traditional name: 4-[hydroxy(pyridin-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• Synonyms: 4-[hydroxy(pyridin-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.861122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6712275
• LogD (pH = 7.4): 2.719917
• Log P: 2.7205918
• Molar Refractivity: 109.5201 cm^3
• Polarizability: 41.934246 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: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -2.54
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6