N,N-diethyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxamide

• ChemBase ID: 383504
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C(=O)(N1CC(C(=O)N(CC)CC)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1ccccc1c1nnn[nH]1)CC
• InChI: InChI=1S/C18H24N6O2/c1-3-23(4-2)17(25)13-8-7-11-24(12-13)18(26)15-10-6-5-9-14(15)16-19-21-22-20-16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,19,20,21,22)
• InChIKey: VUSFPAXQKLDNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-[2-(1H-tetrazol-5-yl)benzoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1332855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.054579172
• LogD (pH = 7.4): -0.46762964
• Log P: 1.1348418
• Molar Refractivity: 111.6327 cm^3
• Polarizability: 37.417465 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -3.51
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3