3-methoxy-2-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 383553
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1(c(C2CN(Cc3c(O)cccc3OC)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1CC(C)C)O
• InChI: InChI=1S/C20H29N3O2/c1-14(2)10-16-11-21-22-20(16)15-6-5-9-23(12-15)13-17-18(24)7-4-8-19(17)25-3/h4,7-8,11,14-15,24H,5-6,9-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: RGOOQQHEGYTBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 3-methoxy-2-({3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-{[3-(4-isobutyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}-3-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.26518
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32885838
• LogD (pH = 7.4): 1.7946424
• Log P: 2.575925
• Molar Refractivity: 102.1653 cm^3
• Polarizability: 38.904305 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: 3.65
• LOG S: -3.66
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4