(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyridine-4-carbonyl)piperidin-4-ol

• ChemBase ID: 691623
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)c2ccncc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccncc1
• InChI: InChI=1S/C17H24N2O3/c1-13-12-19(16(20)14-2-7-18-8-3-14)9-6-17(13,21)15-4-10-22-11-5-15/h2-3,7-8,13,15,21H,4-6,9-12H2,1H3/t13-,17+/m1/s1
• InChIKey: KFFNTJHIPAODAQ-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyridine-4-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyridine-4-carbonyl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-isonicotinoyl-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19363765
• LogD (pH = 7.4): 0.19646823
• Log P: 0.19650452
• Molar Refractivity: 84.0967 cm^3
• Polarizability: 32.389244 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -2.45
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2