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

• ChemBase ID: 574910
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)N1CCCC(C1)O)C
• InChI: InChI=1S/C17H27N3O2S/c1-3-15-16(23-12(2)18-15)17(22)19-9-6-13(7-10-19)20-8-4-5-14(21)11-20/h13-14,21H,3-11H2,1-2H3
• InChIKey: GEYPCNVBMNVKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: 1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]piperidin-3-ol
• Synonyms: 1'-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.420874
• LogD (pH = 7.4): -0.868115
• Log P: 0.81970984
• Molar Refractivity: 92.536 cm^3
• Polarizability: 35.446613 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.05
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3