2-[(2-chlorophenyl)methyl]-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 504917
• Molecular Formular: C30H29ClN4O5
• Molecular Mass: 561.02806
• Monoisotopic Mass: 560.18264773
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C30H29ClN4O5/c31-23-9-2-1-6-20(23)19-35-28(37)22-8-3-10-24(26(22)30(35)39)34-12-4-7-21(18-34)27(36)32-13-15-33(16-14-32)29(38)25-11-5-17-40-25/h1-3,5-6,8-11,17,21H,4,7,12-16,18-19H2
• InChIKey: JPEBVNYPGQFVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• Synonyms: 2-(2-chlorobenzyl)-4-(3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2114847
• LogD (pH = 7.4): 3.2115228
• Log P: 3.2115233
• Molar Refractivity: 151.2837 cm^3
• Polarizability: 56.121803 Å^3
• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.95
• LOG S: -5.51
• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 5