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

• ChemBase ID: 353839
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C(=O)(c1c(nccc1)NC)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-20-17-16(6-4-10-22-17)19(26)24-11-7-14(8-12-24)18(25)23-13-15-5-2-3-9-21-15/h2-6,9-10,14H,7-8,11-13H2,1H3,(H,20,22)(H,23,25)
• InChIKey: HTOLKIAIWMEHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779768
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61380184
• LogD (pH = 7.4): 0.84507763
• Log P: 0.84891814
• Molar Refractivity: 100.3145 cm^3
• Polarizability: 37.32373 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.25
• LOG S: -2.0
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5