2-ethyl-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 679577
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C19H26N4OS/c1-3-17-22-14(2)18(25-17)19(24)21-13-16(15-8-7-9-20-12-15)23-10-5-4-6-11-23/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: WWWVOWGJNAOJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5610682
• LogD (pH = 7.4): 2.0301802
• Log P: 2.2293437
• Molar Refractivity: 100.9717 cm^3
• Polarizability: 38.697224 Å^3
• Polar Surface Area: 58.12 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: 1.45
• LOG S: -1.75
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6