1-(2,3-dihydro-1H-isoindol-2-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 684914
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)Cc2c(C1)cccc2
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O/c1-18-5-4-8-21(15-18)24-13-11-23(12-14-24)10-9-22(26)25-16-19-6-2-3-7-20(19)17-25/h2-8,15H,9-14,16-17H2,1H3
• InChIKey: DSBNEGQFENQYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-isoindol-2-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 1-(1,3-dihydroisoindol-2-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.680515
• LogD (pH = 7.4): 2.4539192
• Log P: 3.2729366
• Molar Refractivity: 107.1447 cm^3
• Polarizability: 40.691845 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.47
• LOG S: -4.71
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4