N-(2-hydroxyethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 382470
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)C
• InChI: InChI=1S/C18H27N3O4/c1-13-10-14(4-5-16(13)25-3)12-21-7-6-19-18(24)15(21)11-17(23)20(2)8-9-22/h4-5,10,15,22H,6-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: WCYDOGXWPCMXTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-(2-hydroxyethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0376588
• LogD (pH = 7.4): -0.16642593
• Log P: -0.12915564
• Molar Refractivity: 95.3768 cm^3
• Polarizability: 36.882317 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.7
• LOG S: -2.46
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7