2-ethoxy-6-({4-[4-(naphthalen-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 490499
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)c1[nH]ncc1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H29N3O2/c1-2-32-25-9-5-8-23(27(25)31)18-30-14-12-20(13-15-30)26-24(17-28-29-26)22-11-10-19-6-3-4-7-21(19)16-22/h3-11,16-17,20,31H,2,12-15,18H2,1H3,(H,28,29)
• InChIKey: XBPGUHOYFCZRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-({4-[4-(naphthalen-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-ethoxy-6-({4-[4-(naphthalen-2-yl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-ethoxy-6-({4-[4-(2-naphthyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.417509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5680007
• LogD (pH = 7.4): 3.0143318
• Log P: 3.9370308
• Molar Refractivity: 129.8073 cm^3
• Polarizability: 52.026505 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.86
• LOG S: -6.27
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4