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

• ChemBase ID: 819646
• Molecular Formular: C33H34N4O5
• Molecular Mass: 566.64686
• Monoisotopic Mass: 566.25292021
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1COc2c(O1)cccc2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C33H34N4O5/c38-31(35-18-16-34(17-19-35)24-9-2-1-3-10-24)23-8-7-15-36(20-23)27-12-6-11-26-30(27)33(40)37(32(26)39)21-25-22-41-28-13-4-5-14-29(28)42-25/h1-6,9-14,23,25H,7-8,15-22H2
• InChIKey: LQKKVEPPVIBKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-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): 4.0037456
• LogD (pH = 7.4): 4.0073843
• Log P: 4.007431
• Molar Refractivity: 159.7488 cm^3
• Polarizability: 59.93087 Å^3
• Polar Surface Area: 82.63 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: 4.83
• LOG S: -6.53
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 5