2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase ID: 859347
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)C
• InChI: InChI=1S/C21H31N3O4/c1-23(15-21(16-25)7-11-28-12-8-21)19(26)13-18-20(27)22-9-10-24(18)14-17-5-3-2-4-6-17/h2-6,18,25H,7-16H2,1H3,(H,22,27)
• InChIKey: IUDZZYUAOHXFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• Synonyms: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.03
• LOG S: -2.92
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 107.0464 cm^3
• Polarizability: 41.76217 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.202003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4445949
• LogD (pH = 7.4): -0.3454091
• Log P: -0.2757872