6-[2-(methoxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 778580
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C21H28N4O2/c1-27-16-19-9-3-5-14-25(19)20-11-10-17(15-24-20)21(26)23-13-6-8-18-7-2-4-12-22-18/h2,4,7,10-12,15,19H,3,5-6,8-9,13-14,16H2,1H3,(H,23,26)
• InChIKey: DGMMEVPBCPBCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(methoxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[2-(methoxymethyl)piperidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[2-(methoxymethyl)-1-piperidinyl]-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3824835
• LogD (pH = 7.4): 2.5077567
• Log P: 2.5094953
• Molar Refractivity: 106.8619 cm^3
• Polarizability: 40.47553 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -5.98
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7