methyl 4-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate

• ChemBase ID: 631802
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H27N3O4/c1-29-21(27)7-4-10-23-20(26)14-19-22(28)24-11-12-25(19)15-16-8-9-17-5-2-3-6-18(17)13-16/h2-3,5-6,8-9,13,19H,4,7,10-12,14-15H2,1H3,(H,23,26)(H,24,28)
• InChIKey: NXCDTAUNBYSGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate
• IUPAC Traditional name: methyl 4-{2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate
• Synonyms: methyl 4-({[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.120202534
• LogD (pH = 7.4): 1.0386034
• Log P: 1.1205482
• Molar Refractivity: 109.4417 cm^3
• Polarizability: 43.90179 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -2.44
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8