N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 408456
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: c1(nnn[nH]1)c1c(C(=O)N[C@H]2[C@H](O)CNCC2)cccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C13H16N6O2/c20-11-7-14-6-5-10(11)15-13(21)9-4-2-1-3-8(9)12-16-18-19-17-12/h1-4,10-11,14,20H,5-7H2,(H,15,21)(H,16,17,18,19)/t10-,11-/m1/s1
• InChIKey: YJLZLRWHPRZJGT-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134084
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.4897306
• LogD (pH = 7.4): -2.47065
• Log P: -2.4719682
• Molar Refractivity: 88.6488 cm^3
• Polarizability: 29.166353 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.16
• LOG S: -1.62
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 3