2,6-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]pyridine-4-carboxamide

• ChemBase ID: 390712
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1cc(nc(c1)C)C)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C14H20N2O2/c1-9-7-11(8-10(2)15-9)14(18)16-12-3-5-13(17)6-4-12/h7-8,12-13,17H,3-6H2,1-2H3,(H,16,18)/t12-,13-
• InChIKey: DVKCLMQCJRZDDZ-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]pyridine-4-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2,6-dimethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42604515
• LogD (pH = 7.4): 0.504088
• Log P: 0.5051821
• Molar Refractivity: 69.7429 cm^3
• Polarizability: 26.739063 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.87
• LOG S: -1.75
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2