3-{3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2H-chromen-2-one

• ChemBase ID: 470936
• Molecular Formular: C25H23N3O4
• Molecular Mass: 429.46782
• Monoisotopic Mass: 429.16885623
• SMILES: c1(C(=O)N2CC(c3c(c4cc(OC)ccc4)cn[nH]3)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H23N3O4/c1-31-19-9-4-7-16(12-19)21-14-26-27-23(21)18-8-5-11-28(15-18)24(29)20-13-17-6-2-3-10-22(17)32-25(20)30/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3,(H,26,27)
• InChIKey: ZMKKQFJWGFUNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}chromen-2-one
• Synonyms: 3-({3-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9594781
• LogD (pH = 7.4): 2.9595428
• Log P: 2.9595437
• Molar Refractivity: 121.1666 cm^3
• Polarizability: 47.09255 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -5.94
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 3