N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 748124
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H27N3O2/c30-25(28-23-14-21-7-3-4-8-22(21)15-23)16-24-26(31)27-11-12-29(24)17-18-9-10-19-5-1-2-6-20(19)13-18/h1-10,13,23-24H,11-12,14-17H2,(H,27,31)(H,28,30)
• InChIKey: DGUAABMZWHHOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9089093
• LogD (pH = 7.4): 3.0131907
• Log P: 3.0837867
• Molar Refractivity: 121.481 cm^3
• Polarizability: 48.360645 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.05
• LOG S: -3.75
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5