3-(2-amino-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 402044
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1c(scc1CCC(=O)N1CC(OCc2ncccc2)CCC1)N
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H22N4O2S/c18-17-20-14(12-24-17)6-7-16(22)21-9-3-5-15(10-21)23-11-13-4-1-2-8-19-13/h1-2,4,8,12,15H,3,5-7,9-11H2,(H2,18,20)
• InChIKey: FQERDFVRIOLRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 4-{3-oxo-3-[3-(2-pyridinylmethoxy)-1-piperidinyl]propyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0216079
• LogD (pH = 7.4): 1.0899341
• Log P: 1.0908667
• Molar Refractivity: 92.7287 cm^3
• Polarizability: 35.704468 Å^3
• Polar Surface Area: 81.34 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: 0.78
• LOG S: -1.09
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6