1-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 327487
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(CC(C(=O)NCc2ncc(nc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C19H28N4O2/c1-14-10-21-16(11-20-14)12-22-19(25)15-8-9-18(24)23(13-15)17-6-4-2-3-5-7-17/h10-11,15,17H,2-9,12-13H2,1H3,(H,22,25)
• InChIKey: XLTMNJHGKPADAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[(5-methylpyrazin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-N-[(5-methyl-2-pyrazinyl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6298149
• LogD (pH = 7.4): 0.62983006
• Log P: 0.62983036
• Molar Refractivity: 94.5437 cm^3
• Polarizability: 37.050804 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.68
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4