3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4H-chromen-4-one

• ChemBase ID: 864229
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1coc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-14(2)18-11-19(23-22-18)15-7-9-24(10-8-15)12-16-13-26-20-6-4-3-5-17(20)21(16)25/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,22,23)
• InChIKey: BWGUMJDKCBBUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}chromen-4-one
• Synonyms: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4043397
• LogD (pH = 7.4): 2.9919937
• Log P: 3.2853193
• Molar Refractivity: 103.3671 cm^3
• Polarizability: 39.222805 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -3.65
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4