2-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 583179
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-22-12-9-21-19(22)16-6-4-10-23(14-16)18(25)8-11-24-13-15-5-2-3-7-17(15)20(24)26/h2-3,5,7,9,12,16H,4,6,8,10-11,13-14H2,1H3
• InChIKey: ZVXYFCCTRMJERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-{3-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3H-isoindol-1-one
• Synonyms: 2-{3-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34936735
• LogD (pH = 7.4): 1.0009668
• Log P: 1.0317515
• Molar Refractivity: 99.8184 cm^3
• Polarizability: 37.656948 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.25
• LOG S: -3.29
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4