2-{3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-5,6-dimethyl-2,3-dihydro-1H-isoindole

• ChemBase ID: 619109
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: N1(Cc2c(C1)cc(c(c2)C)C)c1cc(C(=O)N2CC(c3ncc[nH]3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1Cc2c(C1)cc(c(c2)C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C25H28N4O/c1-17-11-21-15-29(16-22(21)12-18(17)2)23-7-3-5-19(13-23)25(30)28-10-4-6-20(14-28)24-26-8-9-27-24/h3,5,7-9,11-13,20H,4,6,10,14-16H2,1-2H3,(H,26,27)
• InChIKey: ZJJZQXWKFXOWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-5,6-dimethyl-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-{3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-5,6-dimethyl-1,3-dihydroisoindole
• Synonyms: 2-(3-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)-5,6-dimethylisoindoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5560057
• LogD (pH = 7.4): 4.2693033
• Log P: 4.31203
• Molar Refractivity: 121.6457 cm^3
• Polarizability: 45.25995 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: 2.4
• LOG S: -4.17
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3