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

• ChemBase ID: 686545
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCC(=O)N
• InChI: InChI=1S/C19H22N4O3/c20-17(24)11-22-18(25)10-16-19(26)21-7-8-23(16)12-13-5-6-14-3-1-2-4-15(14)9-13/h1-6,9,16H,7-8,10-12H2,(H2,20,24)(H,21,26)(H,22,25)
• InChIKey: ZCMQPNCTZWJTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N~2~-{[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.006415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6272068
• LogD (pH = 7.4): -0.445276
• Log P: -0.35796237
• Molar Refractivity: 97.0404 cm^3
• Polarizability: 38.820415 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.27
• LOG S: -2.86
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6