4-{3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 397316
• Molecular Formular: C31H40N4O4
• Molecular Mass: 532.6737
• Monoisotopic Mass: 532.30495578
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)CCC1)CC(OC)(C)C
• Canonical SMILES: COC(CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)c1cccc(c1C)C)(C)C
• InChI: InChI=1S/C31H40N4O4/c1-21-9-6-12-25(22(21)2)32-15-17-33(18-16-32)28(36)23-10-8-14-34(19-23)26-13-7-11-24-27(26)30(38)35(29(24)37)20-31(3,4)39-5/h6-7,9,11-13,23H,8,10,14-20H2,1-5H3
• InChIKey: DFDDUCVTAXVZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione
• Synonyms: 4-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(2-methoxy-2-methylpropyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.301439
• LogD (pH = 7.4): 4.309723
• Log P: 4.309829
• Molar Refractivity: 155.2151 cm^3
• Polarizability: 57.60652 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -6.36
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 5