N-ethyl-6-(3-hydroxypiperidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 435130
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CC(O)CCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC(C1)O)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O2/c1-3-22(13-17-19-8-10-21(17)2)18(25)14-6-7-16(20-11-14)23-9-4-5-15(24)12-23/h6-8,10-11,15,24H,3-5,9,12-13H2,1-2H3
• InChIKey: WNNBKOCQIFEXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-(3-hydroxypiperidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-(3-hydroxypiperidin-1-yl)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-ethyl-6-(3-hydroxy-1-piperidinyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16016479
• LogD (pH = 7.4): 0.7723733
• Log P: 0.7911833
• Molar Refractivity: 97.5582 cm^3
• Polarizability: 36.213036 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -4.26
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 4