4-{2-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 625137
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C19H25N3O2/c1-2-18-17(13-20-21-18)19(24)22-12-4-3-5-15(22)9-6-14-7-10-16(23)11-8-14/h7-8,10-11,13,15,23H,2-6,9,12H2,1H3,(H,20,21)
• InChIKey: HUMYJEFLDFSUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-(2-{1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5013485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4713986
• LogD (pH = 7.4): 3.4681914
• Log P: 3.471599
• Molar Refractivity: 95.5973 cm^3
• Polarizability: 35.937008 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -3.33
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5