4-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 715163
• Molecular Formular: C29H28ClN3O5
• Molecular Mass: 534.00272
• Monoisotopic Mass: 533.17174869
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2ccc(cc2)Cl)CC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCN(CC2)C(=O)c2ccc(cc2)Cl)ccc1OC
• InChI: InChI=1S/C29H28ClN3O5/c1-37-24-11-6-19(18-25(24)38-2)12-13-33-28(35)22-4-3-5-23(26(22)29(33)36)31-14-16-32(17-15-31)27(34)20-7-9-21(30)10-8-20/h3-11,18H,12-17H2,1-2H3
• InChIKey: VRYAUXYPGRZPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2551665
• LogD (pH = 7.4): 4.255168
• Log P: 4.255168
• Molar Refractivity: 146.7307 cm^3
• Polarizability: 54.55735 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.17
• LOG S: -6.74
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5