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

• ChemBase ID: 821244
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)NCc1scc(n1)CC
• InChI: InChI=1S/C18H24N4O2S/c1-3-14-12-25-17(21-14)10-20-18(23)13-6-7-16(19-9-13)22-8-4-5-15(11-22)24-2/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: IOICQXQBFKNPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1546261
• LogD (pH = 7.4): 2.2381349
• Log P: 2.2393186
• Molar Refractivity: 99.2394 cm^3
• Polarizability: 37.25937 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -5.53
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4