N-[2-(1-hydroxycyclopentyl)ethyl]pyridine-4-carboxamide

• ChemBase ID: 498149
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(c1ccncc1)NCCC1(O)CCCC1
• Canonical SMILES: O=C(c1ccncc1)NCCC1(O)CCCC1
• InChI: InChI=1S/C13H18N2O2/c16-12(11-3-8-14-9-4-11)15-10-7-13(17)5-1-2-6-13/h3-4,8-9,17H,1-2,5-7,10H2,(H,15,16)
• InChIKey: HLZCAAGTVRZRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-hydroxycyclopentyl)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(1-hydroxycyclopentyl)ethyl]pyridine-4-carboxamide
• Synonyms: N-[2-(1-hydroxycyclopentyl)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47505188
• LogD (pH = 7.4): 0.47817793
• Log P: 0.47821805
• Molar Refractivity: 65.3367 cm^3
• Polarizability: 25.051418 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.33
• LOG S: -3.08
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4