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

• ChemBase ID: 481403
• Molecular Formular: C25H26ClN3O3
• Molecular Mass: 451.94524
• Monoisotopic Mass: 451.16626939
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCC2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H26ClN3O3/c26-19-8-6-17(7-9-19)16-29-24(31)20-4-3-5-21(22(20)25(29)32)27-14-10-18(11-15-27)23(30)28-12-1-2-13-28/h3-9,18H,1-2,10-16H2
• InChIKey: YDWKJVDJINOWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4728572
• LogD (pH = 7.4): 3.472977
• Log P: 3.4729784
• Molar Refractivity: 125.596 cm^3
• Polarizability: 46.756668 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: 3.76
• LOG S: -5.67
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4