1-[2-(methylamino)pyridine-3-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase ID: 852067
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-22-19-18(8-5-12-23-19)21(27)25-14-10-17(11-15-25)20(26)24-13-9-16-6-3-2-4-7-16/h2-8,12,17H,9-11,13-15H2,1H3,(H,22,23)(H,24,26)
• InChIKey: BIFPJUWDTVJZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)pyridine-3-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(methylamino)pyridine-3-carbonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
• Synonyms: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-N-(2-phenylethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.350282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0566459
• LogD (pH = 7.4): 2.270171
• Log P: 2.2737799
• Molar Refractivity: 107.7486 cm^3
• Polarizability: 40.051994 Å^3
• Polar Surface Area: 74.33 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: 2.13
• LOG S: -3.69
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6