4-(4-ethoxy-3-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 588842
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1n[nH]c(n1)C1CCN(C(=O)CCCc2cc(c(cc2)OCC)C)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C19H27N5O2/c1-3-26-17-8-7-15(13-14(17)2)5-4-6-18(25)24-11-9-16(10-12-24)19-20-22-23-21-19/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,21,22,23)
• InChIKey: NGOGXGHYJMEMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]butan-1-one
• Synonyms: 1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-4-(1H-tetrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3713865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4653329
• LogD (pH = 7.4): 0.905826
• Log P: 2.5016558
• Molar Refractivity: 102.9337 cm^3
• Polarizability: 38.176147 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.95
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 7