2-{3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-2,3-dihydro-1H-isoindole

• ChemBase ID: 472848
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(Cc2c(C1)cccc2)c1cc(C(=O)N2CCC(c3ncc[nH]3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1Cc2c(C1)cccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C23H24N4O/c28-23(26-12-8-17(9-13-26)22-24-10-11-25-22)18-6-3-7-21(14-18)27-15-19-4-1-2-5-20(19)16-27/h1-7,10-11,14,17H,8-9,12-13,15-16H2,(H,24,25)
• InChIKey: SEKLILYDYIMSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-{3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-1,3-dihydroisoindole
• Synonyms: 2-(3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)isoindoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.36102
• LogD (pH = 7.4): 3.0840325
• Log P: 3.1292794
• Molar Refractivity: 111.7173 cm^3
• Polarizability: 41.72955 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.43
• LOG S: -3.14
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3