1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 489077
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCn1nnnc1C
• InChI: InChI=1S/C17H23N5O3/c1-13-18-19-20-22(13)12-9-17(23)21-10-7-16(8-11-21)25-15-5-3-14(24-2)4-6-15/h3-6,16H,7-12H2,1-2H3
• InChIKey: SMDCYASZDJHWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 4-(4-methoxyphenoxy)-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3257213
• LogD (pH = 7.4): 0.32572195
• Log P: 0.32572195
• Molar Refractivity: 104.8223 cm^3
• Polarizability: 35.206966 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.11
• LOG S: -2.67
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 6