benzyl 3-{[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]methyl}piperidine-1-carboxylate

• ChemBase ID: 549277
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(=O)n(c1)C)OCc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-23-14-18(9-10-19(23)25)20(26)22-12-17-8-5-11-24(13-17)21(27)28-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17H,5,8,11-13,15H2,1H3,(H,22,26)
• InChIKey: HBLZRSJLVKEMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-{[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)formamido]methyl}piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-{[(1-methyl-6-oxopyridin-3-yl)formamido]methyl}piperidine-1-carboxylate
• Synonyms: benzyl 3-({[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]amino}methyl)piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1919465
• LogD (pH = 7.4): 1.1919475
• Log P: 1.1919475
• Molar Refractivity: 106.3378 cm^3
• Polarizability: 40.344185 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.65
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6