(3S,4R)-4-methyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3,4-diol

• ChemBase ID: 457505
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H17N5O3/c1-14(22)6-7-19(8-11(14)20)13(21)10-5-3-2-4-9(10)12-15-17-18-16-12/h2-5,11,20,22H,6-8H2,1H3,(H,15,16,17,18)/t11-,14+/m0/s1
• InChIKey: LINYMPHAXYVJGL-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-4-methyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3,4-diol
• Synonyms: (3S*,4R*)-4-methyl-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 115.23 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 3
• Log P: -1.31
• LOG S: -1.6

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.133241
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7293066
• LogD (pH = 7.4): -2.1423328
• Log P: -0.5398601
• Molar Refractivity: 91.7516 cm^3
• Polarizability: 30.127207 Å^3
• Polar Surface Area: 115.23 Å^2