(1s,4s)-4-hydroxy-N-[1-(pyridin-3-yl)pentyl]cyclohexane-1-carboxamide

• ChemBase ID: 585513
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(NC(c1cnccc1)CCCC)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C17H26N2O2/c1-2-3-6-16(14-5-4-11-18-12-14)19-17(21)13-7-9-15(20)10-8-13/h4-5,11-13,15-16,20H,2-3,6-10H2,1H3,(H,19,21)/t13-,15+,16?
• InChIKey: XQTPDKVORUEGKD-WRVQZRLESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1863916
• LogD (pH = 7.4): 2.2542505
• Log P: 2.2552068
• Molar Refractivity: 82.8348 cm^3
• Polarizability: 32.621517 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -1.33
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6