1-{2-[methyl({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]ethyl}piperidin-2-one

• ChemBase ID: 846918
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nn[nH]n1)c1ccc(CN(CCN2C(=O)CCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1n[nH]nn1)CCN1CCCCC1=O
• InChI: InChI=1S/C16H22N6O/c1-21(10-11-22-9-3-2-4-15(22)23)12-13-5-7-14(8-6-13)16-17-19-20-18-16/h5-8H,2-4,9-12H2,1H3,(H,17,18,19,20)
• InChIKey: ZCCQXNBLNQBPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[methyl({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[methyl({[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]ethyl}piperidin-2-one
• Synonyms: 1-(2-{methyl[4-(2H-tetrazol-5-yl)benzyl]amino}ethyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.292771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.53980505
• LogD (pH = 7.4): 0.94503236
• Log P: 0.9529186
• Molar Refractivity: 101.7495 cm^3
• Polarizability: 34.23493 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.0
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6