6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 721070
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(c2ncc(C(=O)N(C)C)cc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C23H25N3O2/c1-25(2)23(28)19-9-10-22(24-14-19)26-12-11-20(21(27)15-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-10,13-14,20-21,27H,11-12,15H2,1-2H3/t20-,21+/m0/s1
• InChIKey: ZUNUIZPQMYHOFA-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 6-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9364686
• LogD (pH = 7.4): 3.0186205
• Log P: 3.0197833
• Molar Refractivity: 112.0353 cm^3
• Polarizability: 43.21585 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.7
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3