(3S,4R)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 483600
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: c1(ncnn1CC)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: CCn1ncnc1CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C15H22N4OS/c1-3-19-14(16-10-17-19)9-18-6-4-12(13(20)8-18)15-11(2)5-7-21-15/h5,7,10,12-13,20H,3-4,6,8-9H2,1-2H3/t12-,13-/m1/s1
• InChIKey: NXJAIMAOUXPCTK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.740093
• LogD (pH = 7.4): 1.7342272
• Log P: 1.7864995
• Molar Refractivity: 96.8102 cm^3
• Polarizability: 32.260895 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -1.88
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4