2-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 568419
• Molecular Formular: C15H20ClN5O
• Molecular Mass: 321.8052
• Monoisotopic Mass: 321.13563797
• SMILES: c1(nnn(c1)C1CCN(c2ncccc2Cl)CC1)C(O)(C)C
• Canonical SMILES: Clc1cccnc1N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C15H20ClN5O/c1-15(2,22)13-10-21(19-18-13)11-5-8-20(9-6-11)14-12(16)4-3-7-17-14/h3-4,7,10-11,22H,5-6,8-9H2,1-2H3
• InChIKey: FBMYKSCWJUQBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(3-chloropyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1694038
• LogD (pH = 7.4): 2.2337482
• Log P: 2.2346385
• Molar Refractivity: 97.7303 cm^3
• Polarizability: 32.563488 Å^3
• Polar Surface Area: 67.07 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: 1.17
• LOG S: -2.54
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3