4-{2-[benzyl(methyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperazin-2-one

• ChemBase ID: 764963
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C1(C(=O)N2CC(=O)NCC2)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-24(15-17-7-3-2-4-8-17)22(13-18-9-5-6-10-19(18)14-22)21(27)25-12-11-23-20(26)16-25/h2-10H,11-16H2,1H3,(H,23,26)
• InChIKey: PQLSINLXMRIZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[benzyl(methyl)amino]-2,3-dihydro-1H-indene-2-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-{2-[benzyl(methyl)amino]-1,3-dihydroindene-2-carbonyl}piperazin-2-one
• Synonyms: 4-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28880116
• LogD (pH = 7.4): 1.4639168
• Log P: 2.0971644
• Molar Refractivity: 105.5226 cm^3
• Polarizability: 40.820534 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -1.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4