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

• ChemBase ID: 866330
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C1(C(=O)N2CC(=O)NCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-25(13-11-18-7-3-2-4-8-18)23(15-19-9-5-6-10-20(19)16-23)22(28)26-14-12-24-21(27)17-26/h2-10H,11-17H2,1H3,(H,24,27)
• InChIKey: NHQNUWYYKOQDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19839884
• LogD (pH = 7.4): 1.5747228
• Log P: 2.3858254
• Molar Refractivity: 110.2776 cm^3
• Polarizability: 42.58879 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -1.1
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5