3-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide

• ChemBase ID: 825610
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(C(=O)NC[C@@H]2CC[C@@H](C(=O)NC)CC2)ncccc1O
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ncccc1O
• InChI: InChI=1S/C15H21N3O3/c1-16-14(20)11-6-4-10(5-7-11)9-18-15(21)13-12(19)3-2-8-17-13/h2-3,8,10-11,19H,4-7,9H2,1H3,(H,16,20)(H,18,21)/t10-,11-
• InChIKey: NFTNCLNLMBQORS-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide
• Synonyms: 3-hydroxy-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.54242
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3120483
• LogD (pH = 7.4): 1.0871745
• Log P: 1.315936
• Molar Refractivity: 78.1889 cm^3
• Polarizability: 29.96916 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.99
• LOG S: -2.17
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 4