2-phenyl-1-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethan-1-ol

• ChemBase ID: 589499
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H27N3O2/c1-2-6-18-17(14-21-22-18)20(25)23-11-9-16(10-12-23)19(24)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,19,24H,2,6,9-13H2,1H3,(H,21,22)
• InChIKey: MMOWMPWVKFPRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethanol
• Synonyms: 2-phenyl-1-{1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.472908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7033088
• LogD (pH = 7.4): 2.7034204
• Log P: 2.7034585
• Molar Refractivity: 100.0167 cm^3
• Polarizability: 37.716732 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: 2.2
• LOG S: -3.57
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6