N-(5-tert-butyl-2-methoxyphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 468527
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(C(C)(C)C)ccc1OC
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1cc(ccc1OC)C(C)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,3)12-5-6-15(25-4)13(11-12)20-17(24)21-9-8-19-16(23)14(21)7-10-22/h5-6,11,14,22H,7-10H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: XSRJJDYOFUIBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• Synonyms: N-(5-tert-butyl-2-methoxyphenyl)-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.801973
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0171534
• LogD (pH = 7.4): 1.0171373
• Log P: 1.0171536
• Molar Refractivity: 96.2577 cm^3
• Polarizability: 36.490986 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -3.05
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5