2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase ID: 416394
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1C(=O)CCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCCN1CCCC1=O
• InChI: InChI=1S/C24H30N4O3/c29-22(25-10-4-13-27-12-3-7-23(27)30)16-21-24(31)26-11-14-28(21)17-18-8-9-19-5-1-2-6-20(19)15-18/h1-2,5-6,8-9,15,21H,3-4,7,10-14,16-17H2,(H,25,29)(H,26,31)
• InChIKey: PLAUDQBCKFFMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• Synonyms: 2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7372523
• LogD (pH = 7.4): 0.42155647
• Log P: 0.5034985
• Molar Refractivity: 119.1846 cm^3
• Polarizability: 47.302048 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -1.46
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8