N-(dicyclopropylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 629142
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C1CC1)C1CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C22H31N3O4/c1-28-18-8-3-14(11-19(18)29-2)13-25-10-9-23-22(27)17(25)12-20(26)24-21(15-4-5-15)16-6-7-16/h3,8,11,15-17,21H,4-7,9-10,12-13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: NJQJWLPZGCGRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dicyclopropylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(dicyclopropylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(dicyclopropylmethyl)-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81528544
• LogD (pH = 7.4): 1.2764847
• Log P: 1.2870992
• Molar Refractivity: 109.164 cm^3
• Polarizability: 42.91705 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: -1.38
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7