2-[4-(piperidin-3-yl)benzoyl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 498238
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: N1(C(=O)c2ccc(cc2)C2CNCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C20H22N2O/c23-20(22-13-18-4-1-2-5-19(18)14-22)16-9-7-15(8-10-16)17-6-3-11-21-12-17/h1-2,4-5,7-10,17,21H,3,6,11-14H2
• InChIKey: CAHKLENBLLKQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidin-3-yl)benzoyl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[4-(piperidin-3-yl)benzoyl]-1,3-dihydroisoindole
• Synonyms: 2-(4-piperidin-3-ylbenzoyl)isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28834265
• LogD (pH = 7.4): 0.4241853
• Log P: 2.9299574
• Molar Refractivity: 93.441 cm^3
• Polarizability: 35.647125 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.15
• LOG S: -3.27
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2