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

• ChemBase ID: 630492
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C1CC1)C1CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C22H31N3O4/c1-28-18-5-3-4-16(21(18)29-2)13-25-11-10-23-22(27)17(25)12-19(26)24-20(14-6-7-14)15-8-9-15/h3-5,14-15,17,20H,6-13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: ONCDARGLSBKPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9007109
• LogD (pH = 7.4): 1.2793217
• Log P: 1.2870992
• Molar Refractivity: 109.164 cm^3
• Polarizability: 42.917282 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -1.83
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7