2-(3-chlorophenyl)-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 506340
• Molecular Formular: C25H28ClN3O2
• Molecular Mass: 437.96172
• Monoisotopic Mass: 437.18700483
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC2CCCCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C25H28ClN3O2/c26-19-8-4-9-20(16-19)29-24(30)21-10-5-11-22(23(21)25(29)31)28-14-12-27(13-15-28)17-18-6-2-1-3-7-18/h4-5,8-11,16,18H,1-3,6-7,12-15,17H2
• InChIKey: LHRCYOAYOZPRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-chlorophenyl)-4-[4-(cyclohexylmethyl)piperazin-1-yl]isoindole-1,3-dione
• Synonyms: 2-(3-chlorophenyl)-4-[4-(cyclohexylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2515757
• LogD (pH = 7.4): 3.968181
• Log P: 5.248549
• Molar Refractivity: 125.0176 cm^3
• Polarizability: 47.421 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.56
• LOG S: -5.26
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4