4-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 732867
• Molecular Formular: C31H32N4O4
• Molecular Mass: 524.61018
• Monoisotopic Mass: 524.24235552
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C31H32N4O4/c1-39-24-9-7-23(8-10-24)31(13-2-3-14-31)30(38)34-19-17-33(18-20-34)26-6-4-5-25-27(26)29(37)35(28(25)36)21-22-11-15-32-16-12-22/h4-12,15-16H,2-3,13-14,17-21H2,1H3
• InChIKey: NRDQDNFRJIOYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-(4-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-1-piperazinyl)-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.697593
• LogD (pH = 7.4): 3.8054214
• Log P: 3.807038
• Molar Refractivity: 149.0775 cm^3
• Polarizability: 56.08347 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -5.15
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 5