6-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 760428
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(CC2C3C=CC(C2)C3)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)CC1CC2CC1C=C2
• InChI: InChI=1S/C18H24N4O/c19-18(23)15-3-4-17(20-11-15)22-7-5-21(6-8-22)12-16-10-13-1-2-14(16)9-13/h1-4,11,13-14,16H,5-10,12H2,(H2,19,23)
• InChIKey: MHOPMCGVJLIAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: 6-[4-(bicyclo[2.2.1]hept-5-en-2-ylmethyl)-1-piperazinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5111055
• LogD (pH = 7.4): 0.1742962
• Log P: 1.5739399
• Molar Refractivity: 93.3273 cm^3
• Polarizability: 34.598557 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -2.74
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4