N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 824259
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H31N3O3/c1-16-17(2)23(31-3)9-8-20(16)15-28-11-10-26-25(30)22(28)14-24(29)27-21-12-18-6-4-5-7-19(18)13-21/h4-9,21-22H,10-15H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: RCTMYAVUUGGGEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.03313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9337405
• LogD (pH = 7.4): 2.9132483
• Log P: 2.9634817
• Molar Refractivity: 121.5764 cm^3
• Polarizability: 46.864662 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -3.0
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5