{2-[3-(pyridin-3-yl)azetidin-1-yl]-1,3-thiazol-4-yl}methanol

• ChemBase ID: 785137
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(N2CC(C2)c2cnccc2)nc(cs1)CO
• Canonical SMILES: OCc1csc(n1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C12H13N3OS/c16-7-11-8-17-12(14-11)15-5-10(6-15)9-2-1-3-13-4-9/h1-4,8,10,16H,5-7H2
• InChIKey: OVCFHZXPLZMPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(pyridin-3-yl)azetidin-1-yl]-1,3-thiazol-4-yl}methanol
• IUPAC Traditional name: {2-[3-(pyridin-3-yl)azetidin-1-yl]-1,3-thiazol-4-yl}methanol
• Synonyms: {2-[3-(3-pyridinyl)-1-azetidinyl]-1,3-thiazol-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8146798
• LogD (pH = 7.4): 1.0187576
• Log P: 1.0223445
• Molar Refractivity: 66.7129 cm^3
• Polarizability: 25.129978 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.84
• LOG S: 0.61
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3