2-methoxy-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 818411
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(Cc2c(c(OC)ccc2)O)C(CCn2nccc2)CCCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H25N3O2/c1-23-17-8-4-6-15(18(17)22)14-20-11-3-2-7-16(20)9-13-21-12-5-10-19-21/h4-6,8,10,12,16,22H,2-3,7,9,11,13-14H2,1H3
• InChIKey: TVIXWAKPJFUSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-methoxy-6-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-methoxy-6-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4414425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7070299
• LogD (pH = 7.4): 0.6147398
• Log P: 1.5613415
• Molar Refractivity: 102.7148 cm^3
• Polarizability: 35.299343 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.84
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6