N-[(3R,4R)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 365732
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCc1nccn1CC(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H23N5O3/c1-2-16-20-8-10-22(16)12-17(25)23-9-6-13(15(24)11-23)21-18(26)14-5-3-4-7-19-14/h3-5,7-8,10,13,15,24H,2,6,9,11-12H2,1H3,(H,21,26)/t13-,15-/m1/s1
• InChIKey: OWTIOKNAIMDDLG-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[2-(2-ethylimidazol-1-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-hydroxypiperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064153
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.599936
• LogD (pH = 7.4): -0.7927319
• Log P: -0.6174727
• Molar Refractivity: 94.7416 cm^3
• Polarizability: 36.3275 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -2.27
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5