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

• ChemBase ID: 406393
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC(c2n(ccn2)C(C)C)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C23H30N4O2/c1-4-20(27-15-18-7-5-6-8-19(18)22(27)28)23(29)25-12-9-17(10-13-25)21-24-11-14-26(21)16(2)3/h5-8,11,14,16-17,20H,4,9-10,12-13,15H2,1-3H3
• InChIKey: IFCLJQKKIJDOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-yl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• Synonyms: 2-(1-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}propyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.251876
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8345691
• LogD (pH = 7.4): 2.4744356
• Log P: 2.503501
• Molar Refractivity: 113.4583 cm^3
• Polarizability: 43.174503 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.64
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5