4-(naphthalen-2-ylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 841842
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25N3O3/c25-20(24-10-3-4-12-27-24)14-19-21(26)22-9-11-23(19)15-16-7-8-17-5-1-2-6-18(17)13-16/h1-2,5-8,13,19H,3-4,9-12,14-15H2,(H,22,26)
• InChIKey: VKKWJKICLBGUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-ylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-(naphthalen-2-ylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(2-naphthylmethyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6619858
• LogD (pH = 7.4): 1.6936544
• Log P: 1.7515734
• Molar Refractivity: 102.9215 cm^3
• Polarizability: 41.26202 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -1.83
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4