(3S,4S)-4-(naphthalen-2-yl)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 415222
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(cn(nc1)CC=C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: C=CCn1ncc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O/c1-2-10-25-15-17(13-23-25)14-24-11-9-21(22(26)16-24)20-8-7-18-5-3-4-6-19(18)12-20/h2-8,12-13,15,21-22,26H,1,9-11,14,16H2/t21-,22+/m0/s1
• InChIKey: SHXBLAKWPVFCID-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7194625
• LogD (pH = 7.4): 2.4934688
• Log P: 3.3374686
• Molar Refractivity: 117.1871 cm^3
• Polarizability: 41.971046 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -3.75
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5