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

• ChemBase ID: 746464
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-2-14-12-25-17(21-14)10-20-18(24)13-6-7-16(19-9-13)22-8-4-3-5-15(22)11-23/h6-7,9,12,15,23H,2-5,8,10-11H2,1H3,(H,20,24)
• InChIKey: FMYWSGXRVFFPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.233623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9614103
• LogD (pH = 7.4): 2.039659
• Log P: 2.0407608
• Molar Refractivity: 99.0892 cm^3
• Polarizability: 37.18882 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -5.35
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5