(1s,4s)-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]cyclohexane-1-carboxamide

• ChemBase ID: 360154
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)([C@@H]1CC[C@@H](CC1)O)NCCCOc1cnccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C15H22N2O3/c18-13-6-4-12(5-7-13)15(19)17-9-2-10-20-14-3-1-8-16-11-14/h1,3,8,11-13,18H,2,4-7,9-10H2,(H,17,19)/t12-,13+
• InChIKey: CFEHJDXPAIWSAH-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1s,4s)-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]cyclohexane-1-carboxamide
• Synonyms: cis-4-hydroxy-N-[3-(pyridin-3-yloxy)propyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33665013
• LogD (pH = 7.4): 0.40553594
• Log P: 0.40650836
• Molar Refractivity: 75.495 cm^3
• Polarizability: 29.635744 Å^3
• Polar Surface Area: 71.45 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: 0.65
• LOG S: -1.79
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6