(3S,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 793924
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H25N3O/c1-14-20(15(2)23-22-14)12-24-10-9-19(21(25)13-24)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,19,21,25H,9-10,12-13H2,1-2H3,(H,22,23)/t19-,21+/m0/s1
• InChIKey: LNTBDYGLRRKZNA-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.1483902
• LogD (pH = 7.4): 1.5809426
• Log P: 2.8134742
• Molar Refractivity: 102.5496 cm^3
• Polarizability: 40.192993 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.363415
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 3.18
• LOG S: -3.36
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2