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

• ChemBase ID: 568448
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(ccc1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C23H29N3O4/c1-16-6-4-7-17(12-16)14-25-21(27)13-19-23(28)24-10-11-26(19)15-18-8-5-9-20(29-2)22(18)30-3/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: PIMLXUZSGNLWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4792527
• LogD (pH = 7.4): 1.8950846
• Log P: 1.9040722
• Molar Refractivity: 115.2636 cm^3
• Polarizability: 44.667934 Å^3
• Polar Surface Area: 79.9 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: 2.98
• LOG S: -1.75
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6