1-[2-(methylamino)pyridine-4-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase ID: 661180
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(N1CCC(C(=O)NCCc2ccccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-22-19-15-18(8-12-23-19)21(27)25-13-9-17(10-14-25)20(26)24-11-7-16-5-3-2-4-6-16/h2-6,8,12,15,17H,7,9-11,13-14H2,1H3,(H,22,23)(H,24,26)
• InChIKey: GVEINSHPWKJGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)pyridine-4-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(methylamino)pyridine-4-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• Synonyms: 1-[2-(methylamino)isonicotinoyl]-N-(2-phenylethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6225249
• Log P: 1.6237799
• Molar Refractivity: 107.7486 cm^3
• Polarizability: 40.050587 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.373618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5345289

供应商提供(Chembridge)

• Log P: 1.26
• LOG S: -2.95
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2