N-(1-hydroxy-2-methylpropan-2-yl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 462652
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1c(OC)cccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccccc1OC)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,12-22)20-16(23)10-14-17(24)19-8-9-21(14)11-13-6-4-5-7-15(13)25-3/h4-7,14,22H,8-12H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: MPBSIEJTJYNHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxy-2-methylpropan-2-yl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(1-hydroxy-2-methylpropan-2-yl)-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(2-hydroxy-1,1-dimethylethyl)-2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007406
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7291958
• LogD (pH = 7.4): -0.18327029
• Log P: -0.1691014
• Molar Refractivity: 94.4959 cm^3
• Polarizability: 36.956947 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.2
• LOG S: -0.29
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6