2-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 620626
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(c1c(nccc1)OC)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: COc1ncccc1C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C18H28N4O2/c1-21-11-7-15(8-12-21)22-10-4-5-14(13-22)20-17(23)16-6-3-9-19-18(16)24-2/h3,6,9,14-15H,4-5,7-8,10-13H2,1-2H3,(H,20,23)
• InChIKey: NWSNHTJLPYFCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-(1'-methyl-1,4'-bipiperidin-3-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8130672
• LogD (pH = 7.4): -1.1771189
• Log P: 0.7776912
• Molar Refractivity: 95.3343 cm^3
• Polarizability: 36.6414 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -2.24
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3