2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 772783
• Molecular Formular: C13H18N6O2S
• Molecular Mass: 322.38602
• Monoisotopic Mass: 322.12119485
• SMILES: n1(c(nnn1)N)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C13H18N6O2S/c1-8-3-5-22-12(8)9-2-4-18(6-10(9)20)11(21)7-19-13(14)15-16-17-19/h3,5,9-10,20H,2,4,6-7H2,1H3,(H2,14,15,17)/t9-,10-/m1/s1
• InChIKey: KJFSINHZMFQMCL-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(5-amino-1H-tetrazol-1-yl)acetyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361713
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0269701
• LogD (pH = 7.4): 0.026970614
• Log P: 0.026970668
• Molar Refractivity: 95.4649 cm^3
• Polarizability: 30.665638 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -1.99
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 3