N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 521772
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCC(CC2)O)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCC(CC1)O
• InChI: InChI=1S/C17H22N4O2S/c1-2-13-11-24-16(20-13)10-19-17(23)12-3-4-15(18-9-12)21-7-5-14(22)6-8-21/h3-4,9,11,14,22H,2,5-8,10H2,1H3,(H,19,23)
• InChIKey: DNEGIJCRCWHLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(4-hydroxy-1-piperidinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.252602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0497856
• LogD (pH = 7.4): 1.1375383
• Log P: 1.138789
• Molar Refractivity: 94.709 cm^3
• Polarizability: 35.355576 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -5.23
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4