2-(methylamino)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 604115
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(nc(sc1)NC)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H24N4OS/c1-19-18-21-15(13-24-18)17(23)20-12-16(14-8-4-2-5-9-14)22-10-6-3-7-11-22/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3,(H,19,21)(H,20,23)
• InChIKey: PZUUJRVRTWQSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylamino)-N-(2-phenyl-2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36999288
• LogD (pH = 7.4): 2.1402717
• Log P: 2.9024842
• Molar Refractivity: 98.9805 cm^3
• Polarizability: 37.204716 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -2.93
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6