2-({1-[(3-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)acetamide

• ChemBase ID: 675670
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: N1(C(=O)CCC(C(=O)NCC(=O)N)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCC(=O)N
• InChI: InChI=1S/C16H21N3O4/c1-23-13-4-2-3-11(7-13)9-19-10-12(5-6-15(19)21)16(22)18-8-14(17)20/h2-4,7,12H,5-6,8-10H2,1H3,(H2,17,20)(H,18,22)
• InChIKey: PYGPPJCWSMXEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(3-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)acetamide
• IUPAC Traditional name: 2-({1-[(3-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8781367
• LogD (pH = 7.4): -0.8781389
• Log P: -0.8781366
• Molar Refractivity: 83.543 cm^3
• Polarizability: 32.36849 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.64
• LOG S: -2.29
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6