3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase ID: 480393
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC(c1[nH]nnn1)C
• InChI: InChI=1S/C17H24N6O3/c1-11(16-19-21-22-20-16)18-17(24)12-4-5-14(15(10-12)25-3)26-13-6-8-23(2)9-7-13/h4-5,10-11,13H,6-9H2,1-3H3,(H,18,24)(H,19,20,21,22)
• InChIKey: MSEGYVVNQYHVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• Synonyms: 3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-[1-(1H-tetrazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.045959
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6438383
• LogD (pH = 7.4): -1.5780207
• Log P: -1.6323346
• Molar Refractivity: 99.1047 cm^3
• Polarizability: 36.602547 Å^3
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.31
• LOG S: -3.4
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 6