1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 382319
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(ncnn1CC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C16H23N5O/c1-3-21-15(18-12-19-21)11-20-8-6-16(22,7-9-20)14-5-4-13(2)10-17-14/h4-5,10,12,22H,3,6-9,11H2,1-2H3
• InChIKey: YCPZMBYGEWWSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1856701
• LogD (pH = 7.4): 0.6962415
• Log P: 0.7338581
• Molar Refractivity: 97.4926 cm^3
• Polarizability: 32.77946 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.38
• LOG S: -1.38
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4