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

• ChemBase ID: 342210
• Molecular Formular: C31H32N4O6
• Molecular Mass: 556.60898
• Monoisotopic Mass: 556.23218476
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)c3occc3)CC2)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C31H32N4O6/c1-40-23-11-9-21(10-12-23)19-35-29(37)24-6-2-7-25(27(24)31(35)39)34-13-3-5-22(20-34)28(36)32-14-16-33(17-15-32)30(38)26-8-4-18-41-26/h2,4,6-12,18,22H,3,5,13-17,19-20H2,1H3
• InChIKey: DNEZAGIZSRKKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4497688
• LogD (pH = 7.4): 2.449807
• Log P: 2.4498074
• Molar Refractivity: 152.9421 cm^3
• Polarizability: 56.750072 Å^3
• Polar Surface Area: 103.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.16
• LOG S: -4.89
• Polar Surface Area: 103.61 Å^2
• Rotatable Bonds: 5