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

• ChemBase ID: 840646
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: c1(c(nn(c1)CC)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H27N3O/c1-3-25-14-20(16(2)23-25)13-24-11-10-21(22(26)15-24)19-9-8-17-6-4-5-7-18(17)12-19/h4-9,12,14,21-22,26H,3,10-11,13,15H2,1-2H3/t21-,22+/m0/s1
• InChIKey: DCBPNIIUCQROIN-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3333569
• LogD (pH = 7.4): 2.1018536
• Log P: 3.0943968
• Molar Refractivity: 117.3645 cm^3
• Polarizability: 42.037354 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: 3.51
• LOG S: -3.74
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4