N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-(methoxymethyl)piperidine-1-carboxamide

• ChemBase ID: 641860
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(N1C(COC)CCCC1)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CCCCC1COC
• InChI: InChI=1S/C18H27N3O4/c1-13-15(19-17(22)12-25-3)8-6-9-16(13)20-18(23)21-10-5-4-7-14(21)11-24-2/h6,8-9,14H,4-5,7,10-12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: WYVDWZBRDNVRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-(methoxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-(methoxymethyl)piperidine-1-carboxamide
• Synonyms: N-{3-[(methoxyacetyl)amino]-2-methylphenyl}-2-(methoxymethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.768269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7649306
• LogD (pH = 7.4): 1.7649289
• Log P: 1.7649307
• Molar Refractivity: 98.6044 cm^3
• Polarizability: 36.56707 Å^3
• Polar Surface Area: 79.9 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: 1.22
• LOG S: -2.79
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6