N-ethyl-2-{4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazin-1-yl}acetamide

• ChemBase ID: 701161
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)[C@@H](c1cc2c(cc1)cccc2)O
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)[C@@H](c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C20H25N3O3/c1-2-21-18(24)14-22-9-11-23(12-10-22)20(26)19(25)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13,19,25H,2,9-12,14H2,1H3,(H,21,24)/t19-/m1/s1
• InChIKey: UFLYPWDGPQMHJA-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-{4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazin-1-yl}acetamide
• Synonyms: N-ethyl-2-{4-[(2R)-2-hydroxy-2-(2-naphthyl)acetyl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.408367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3432425
• LogD (pH = 7.4): 0.61941135
• Log P: 0.6243662
• Molar Refractivity: 100.3718 cm^3
• Polarizability: 40.073612 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.67
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5