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

• ChemBase ID: 723123
• Molecular Formular: C17H24N4O5
• Molecular Mass: 364.39626
• Monoisotopic Mass: 364.17466989
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C17H24N4O5/c1-25-13-5-3-4-11(16(13)26-2)10-21-7-6-19-17(24)12(21)8-15(23)20-9-14(18)22/h3-5,12H,6-10H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: FSFCBNUKKLCABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.549514
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0941412
• LogD (pH = 7.4): -1.6719891
• Log P: -1.6627816
• Molar Refractivity: 93.5166 cm^3
• Polarizability: 36.44524 Å^3
• Polar Surface Area: 122.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.77
• LOG S: -1.66
• Polar Surface Area: 122.99 Å^2
• Rotatable Bonds: 8