5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 827810
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N1CC(Nc3cc4c(OCCO4)cc3)CCC1)c2)C
• Canonical SMILES: O=C(c1ccc2c(c1)C(=O)N(C2=O)C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23N3O5/c1-25-22(28)17-6-4-14(11-18(17)23(25)29)21(27)26-8-2-3-16(13-26)24-15-5-7-19-20(12-15)31-10-9-30-19/h4-7,11-12,16,24H,2-3,8-10,13H2,1H3
• InChIKey: FWPGDQDQVWJKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidine-1-carbonyl}-2-methyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
• Synonyms: 5-{[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]carbonyl}-2-methyl-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2950615
• LogD (pH = 7.4): 1.4656124
• Log P: 1.4682876
• Molar Refractivity: 115.5347 cm^3
• Polarizability: 42.387714 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -5.24
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3