1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 567908
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: c1(nc(cs1)CO)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C14H23N3O2S/c18-9-11-10-20-14(15-11)16-6-3-12(4-7-16)17-5-1-2-13(19)8-17/h10,12-13,18-19H,1-9H2
• InChIKey: DFAKOBJZFAIPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5230896
• LogD (pH = 7.4): -0.8352961
• Log P: 0.54072326
• Molar Refractivity: 80.4166 cm^3
• Polarizability: 30.832516 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: 0.26
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 3