2-[(2-chlorophenyl)methyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 576220
• Molecular Formular: C25H26ClN3O3
• Molecular Mass: 451.94524
• Monoisotopic Mass: 451.16626939
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C25H26ClN3O3/c26-20-10-2-1-7-17(20)16-29-24(31)19-9-5-11-21(22(19)25(29)32)28-14-6-8-18(15-28)23(30)27-12-3-4-13-27/h1-2,5,7,9-11,18H,3-4,6,8,12-16H2
• InChIKey: KZYPVSZTUIBTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-(2-chlorobenzyl)-4-[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6288471
• LogD (pH = 7.4): 3.6288853
• Log P: 3.6288857
• Molar Refractivity: 125.442 cm^3
• Polarizability: 46.761227 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.84
• LOG S: -5.12
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4