N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 450890
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CC1N(Cc2ccc(cc2)OCC)CCNC1=O)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H29N5O3/c1-3-32-18-10-8-17(9-11-18)15-29-13-12-25-24(31)21(29)14-23(30)28(2)16-22-26-19-6-4-5-7-20(19)27-22/h4-11,21H,3,12-16H2,1-2H3,(H,25,31)(H,26,27)
• InChIKey: SFTYVLHBWINIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57390046
• LogD (pH = 7.4): 1.4569077
• Log P: 1.4882307
• Molar Refractivity: 121.642 cm^3
• Polarizability: 48.380905 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -1.62
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6