N-cyclobutyl-2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 663372
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-15-7-6-13(17(10-15)26-2)12-22-9-8-20-19(24)16(22)11-18(23)21-14-4-3-5-14/h6-7,10,14,16H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: ZQFQOWXLQDDEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclobutyl-2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclobutyl-2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20048723
• LogD (pH = 7.4): 0.5688468
• Log P: 0.5763109
• Molar Refractivity: 97.422 cm^3
• Polarizability: 38.127106 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -0.61
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5