2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase ID: 471000
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H23N3O4/c1-28-20-14-29-19(11-18(20)26)22(27)25-9-5-8-16(13-25)21-17(12-23-24-21)10-15-6-3-2-4-7-15/h2-4,6-7,11-12,14,16H,5,8-10,13H2,1H3,(H,23,24)
• InChIKey: KVAXFIDZPUHXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-5-methoxypyran-4-one
• Synonyms: 2-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2758694
• LogD (pH = 7.4): 2.2759883
• Log P: 2.27599
• Molar Refractivity: 111.6409 cm^3
• Polarizability: 41.331753 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.28
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5