2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

• ChemBase ID: 480473
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C24H30N4O3/c1-27-11-9-18-13-17(7-8-20(18)27)15-26-23(29)14-21-24(30)25-10-12-28(21)16-19-5-3-4-6-22(19)31-2/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: CQWHGOHQRJASFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
• Synonyms: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.014133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9917113
• LogD (pH = 7.4): 1.675264
• Log P: 1.6962544
• Molar Refractivity: 121.4974 cm^3
• Polarizability: 46.238483 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.16
• LOG S: -1.08
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6