1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 769471
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-19-17-21-13(3)15(25-17)16(23)22-9-7-18(24,8-10-22)14-6-5-12(2)11-20-14/h5-6,11,24H,4,7-10H2,1-3H3,(H,19,21)
• InChIKey: ZUPVLSXGHJZEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2368051
• LogD (pH = 7.4): 1.3538417
• Log P: 1.3555775
• Molar Refractivity: 99.6683 cm^3
• Polarizability: 37.120937 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.21
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4