N-cyclopropyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 506703
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CC1
• InChI: InChI=1S/C19H27N3O3/c1-12-13(2)17(25-3)7-4-14(12)11-22-9-8-20-19(24)16(22)10-18(23)21-15-5-6-15/h4,7,15-16H,5-6,8-11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: RNIYJUPEVFMDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclopropyl-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28651497
• LogD (pH = 7.4): 1.2660223
• Log P: 1.3162563
• Molar Refractivity: 96.4402 cm^3
• Polarizability: 37.2818 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.16
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6