(2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)piperidine-2-carboxamide

• ChemBase ID: 354393
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)[C@H]2NCCCC2)cccn1
• Canonical SMILES: O=C([C@@H]1CCCCN1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O/c1-24(15-16-8-3-2-4-9-16)19-17(10-7-13-22-19)14-23-20(25)18-11-5-6-12-21-18/h2-4,7-10,13,18,21H,5-6,11-12,14-15H2,1H3,(H,23,25)/t18-/m0/s1
• InChIKey: JUQHHOSHCJHQFJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)piperidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)piperidine-2-carboxamide
• Synonyms: (2S)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9935162
• LogD (pH = 7.4): 1.1916865
• Log P: 2.6979358
• Molar Refractivity: 101.1946 cm^3
• Polarizability: 38.74466 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.51
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6