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

• ChemBase ID: 479355
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C20H29N3O3/c1-13-14(2)18(26-3)8-7-15(13)12-23-10-9-21-20(25)17(23)11-19(24)22-16-5-4-6-16/h7-8,16-17H,4-6,9-12H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: PRUQGTGGSLQBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7310837
• LogD (pH = 7.4): 1.7105923
• Log P: 1.7608249
• Molar Refractivity: 101.0412 cm^3
• Polarizability: 39.12059 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: 2.63
• LOG S: -1.47
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5