(3S,4S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 599475
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(n(ccn1)CC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCn1ccnc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-2-24-12-10-22-21(24)15-23-11-9-19(20(25)14-23)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,10,12-13,19-20,25H,2,9,11,14-15H2,1H3/t19-,20+/m0/s1
• InChIKey: QVEZGBNJVBRZRX-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0216682
• LogD (pH = 7.4): 2.46365
• Log P: 2.7135391
• Molar Refractivity: 101.0481 cm^3
• Polarizability: 40.282146 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.09
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4