4-{2-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 447308
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C20H27N3O2/c1-2-5-16-14-19(22-21-16)20(25)23-13-4-3-6-17(23)10-7-15-8-11-18(24)12-9-15/h8-9,11-12,14,17,24H,2-7,10,13H2,1H3,(H,21,22)
• InChIKey: UCHXTIWLWUKYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-(2-{1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-2-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.315268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8359818
• LogD (pH = 7.4): 3.8309717
• Log P: 3.836169
• Molar Refractivity: 100.0758 cm^3
• Polarizability: 37.77916 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.66
• LOG S: -4.24
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6