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

• ChemBase ID: 367047
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-14-15(2)19(27-3)9-8-16(14)13-24-11-10-22-21(26)18(24)12-20(25)23-17-6-4-5-7-17/h8-9,17-18H,4-7,10-13H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: XDQJCIYVURZVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.147578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1756524
• LogD (pH = 7.4): 2.1551619
• Log P: 2.2053936
• Molar Refractivity: 105.6422 cm^3
• Polarizability: 40.960037 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: 3.19
• LOG S: -1.93
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5