2-[3-oxo-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 314996
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C25H31N3O2/c1-18(2)19-9-11-21(12-10-19)26-22-7-5-14-27(17-22)24(29)13-15-28-16-20-6-3-4-8-23(20)25(28)30/h3-4,6,8-12,18,22,26H,5,7,13-17H2,1-2H3
• InChIKey: HXFTTYJLIHBFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-(3-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-oxopropyl)-3H-isoindol-1-one
• Synonyms: 2-(3-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-3-oxopropyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2919
• LogD (pH = 7.4): 3.3619728
• Log P: 3.362944
• Molar Refractivity: 121.5688 cm^3
• Polarizability: 45.662457 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.35
• LOG S: -5.97
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5