(3S,4S)-1-(2-ethylpyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 784429
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H24N2O2/c1-2-20-14-19(9-11-24-20)23(27)25-12-10-21(22(26)15-25)18-8-7-16-5-3-4-6-17(16)13-18/h3-9,11,13-14,21-22,26H,2,10,12,15H2,1H3/t21-,22+/m0/s1
• InChIKey: SKMVIJGZZWPINQ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-ethylpyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-ethylpyridine-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-ethylisonicotinoyl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.139171
• LogD (pH = 7.4): 3.1490602
• Log P: 3.1491878
• Molar Refractivity: 106.5116 cm^3
• Polarizability: 42.092598 Å^3
• Polar Surface Area: 53.43 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: 2.56
• LOG S: -4.01
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3