3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase ID: 529194
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2c[n+]([O-])ccc2)cccn1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H24N4O2/c1-22(17-9-3-2-4-10-17)18-15(7-5-11-20-18)13-21-19(24)16-8-6-12-23(25)14-16/h5-8,11-12,14,17H,2-4,9-10,13H2,1H3,(H,21,24)
• InChIKey: WOVQRRDFJDHLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)nicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.715939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88033265
• LogD (pH = 7.4): 1.5538924
• Log P: 1.5783055
• Molar Refractivity: 99.4005 cm^3
• Polarizability: 36.564293 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -4.06
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 5