3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 398336
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: C1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H23N3O2/c28-22-13-20(18-10-4-5-11-19(18)22)24(29)27-12-6-9-17(15-27)23-21(14-25-26-23)16-7-2-1-3-8-16/h1-5,7-8,10-11,14,17,20H,6,9,12-13,15H2,(H,25,26)
• InChIKey: XXOKGUHNWPCQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
• Synonyms: 3-{[3-(4-phenyl-1H-pyrazol-5-yl)-1-piperidinyl]carbonyl}-1-indanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8058467
• LogD (pH = 7.4): 2.8059118
• Log P: 2.8059127
• Molar Refractivity: 113.0461 cm^3
• Polarizability: 44.06937 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.13
• LOG S: -5.51
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3