N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(oxan-4-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 732971
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NC2CCOCC2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NC1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-23-11-3-2-4-17(23)7-10-20-19(24)15-5-6-18(21-14-15)22-16-8-12-25-13-9-16/h5-6,14,16-17H,2-4,7-13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: UXIHQINYKGEOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-[(oxan-4-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(oxan-4-ylamino)pyridine-3-carboxamide
• Synonyms: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-(tetrahydro-2H-pyran-4-ylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5503848
• LogD (pH = 7.4): -0.95074034
• Log P: 0.84704894
• Molar Refractivity: 101.5557 cm^3
• Polarizability: 38.10652 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.47
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6