N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide

• ChemBase ID: 783497
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(C(=O)NCC2CN(Cc3nc[nH]c3)CCC2)c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCC1CCCN(C1)Cc1nc[nH]c1
• InChI: InChI=1S/C17H24N6O/c1-18-16-15(5-2-6-20-16)17(24)21-8-13-4-3-7-23(10-13)11-14-9-19-12-22-14/h2,5-6,9,12-13H,3-4,7-8,10-11H2,1H3,(H,18,20)(H,19,22)(H,21,24)
• InChIKey: BJCZIYQPKLWDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(methylamino)pyridine-3-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2-(methylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.889675
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3019357
• LogD (pH = 7.4): 0.39106044
• Log P: 0.763564
• Molar Refractivity: 95.599 cm^3
• Polarizability: 35.347195 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.34
• LOG S: -2.74
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6