N-methyl-2-{1-[2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}acetamide

• ChemBase ID: 782826
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1(C(C(=O)N2CCC(CC(=O)NC)CC2)c2ccccc2)nnnc1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C(=O)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C17H22N6O2/c1-18-15(24)11-13-7-9-22(10-8-13)17(25)16(23-12-19-20-21-23)14-5-3-2-4-6-14/h2-6,12-13,16H,7-11H2,1H3,(H,18,24)
• InChIKey: WMRFDJHHILZTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{1-[2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{1-[2-phenyl-2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}acetamide
• Synonyms: N-methyl-2-{1-[phenyl(1H-tetrazol-1-yl)acetyl]piperidin-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08597931
• LogD (pH = 7.4): 0.08597951
• Log P: 0.085979514
• Molar Refractivity: 105.2686 cm^3
• Polarizability: 35.12617 Å^3
• Polar Surface Area: 93.01 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: 0.64
• LOG S: -2.24
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5