2-(2H-1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 339156
• Molecular Formular: C31H30N4O5
• Molecular Mass: 538.5937
• Monoisotopic Mass: 538.22162008
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H30N4O5/c36-29(33-16-14-32(15-17-33)22-7-2-1-3-8-22)21-6-5-13-34(19-21)25-10-4-9-24-28(25)31(38)35(30(24)37)23-11-12-26-27(18-23)40-20-39-26/h1-4,7-12,18,21H,5-6,13-17,19-20H2
• InChIKey: UUOOGLSRWZCRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-(1,3-benzodioxol-5-yl)-4-{3-[(4-phenyl-1-piperazinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.910339
• LogD (pH = 7.4): 3.913956
• Log P: 3.9140022
• Molar Refractivity: 150.5767 cm^3
• Polarizability: 56.61386 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.61
• LOG S: -5.01
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 4