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

• ChemBase ID: 729939
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O4/c1-25-16-8-3-5-13(18(16)26-2)12-22-10-9-20-19(24)15(22)11-17(23)21-14-6-4-7-14/h3,5,8,14-15H,4,6-7,9-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: RXELHDBXKNYUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1899224
• LogD (pH = 7.4): 0.5685329
• Log P: 0.5763109
• Molar Refractivity: 97.422 cm^3
• Polarizability: 38.128613 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: -0.02
• LOG S: -3.13
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7