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

• ChemBase ID: 748434
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-2-9-21-19(24)13-18-20(25)22-10-11-23(18)14-15-7-8-16-5-3-4-6-17(16)12-15/h2-8,12,18H,1,9-11,13-14H2,(H,21,24)(H,22,25)
• InChIKey: ACSVNVVFJBPGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43300143
• LogD (pH = 7.4): 1.6149381
• Log P: 1.7022468
• Molar Refractivity: 98.2963 cm^3
• Polarizability: 39.238953 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -1.66
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6