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

• ChemBase ID: 493709
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-2-15-12-25-17(21-15)10-20-18(24)14-3-4-16(19-9-14)22-7-5-13(11-23)6-8-22/h3-4,9,12-13,23H,2,5-8,10-11H2,1H3,(H,20,24)
• InChIKey: RGBLGMLWCQJQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.89
• LOG S: -5.5
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.5100857
• LogD (pH = 7.4): 1.5981343
• Log P: 1.5993898
• Molar Refractivity: 99.527 cm^3
• Polarizability: 37.189 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.278765
• H Acceptors: 5
• H Donor: 2