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

• ChemBase ID: 745737
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1([nH]nc(c1)CC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1n[nH]c(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-2-18-12-19(23-22-18)13-24-10-9-20(21(25)14-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,20-21,25H,2,9-10,13-14H2,1H3,(H,22,23)/t20-,21+/m0/s1
• InChIKey: PWDOFRHKRMKGSJ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0476075
• LogD (pH = 7.4): 2.7547066
• Log P: 3.2344499
• Molar Refractivity: 101.9043 cm^3
• Polarizability: 40.27537 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -3.16
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4