3-(1H-pyrazol-5-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase ID: 783965
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H19N7O/c25-17(23-9-1-2-15(11-23)16-7-8-18-20-16)14-5-3-13(4-6-14)10-24-12-19-21-22-24/h3-8,12,15H,1-2,9-11H2,(H,18,20)
• InChIKey: DXHNYHVQIOFYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-5-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC Traditional name: 3-(2H-pyrazol-3-yl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• Synonyms: 3-(1H-pyrazol-5-yl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8339948
• LogD (pH = 7.4): 0.8341522
• Log P: 0.83415455
• Molar Refractivity: 107.3477 cm^3
• Polarizability: 34.49174 Å^3
• Polar Surface Area: 92.59 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: 0.24
• LOG S: -3.17
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4