4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase ID: 403945
• Molecular Formular: C18H24N6O4
• Molecular Mass: 388.42096
• Monoisotopic Mass: 388.18590328
• SMILES: c1(nnn[nH]1)C(NC(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C18H24N6O4/c1-12(17-20-22-23-21-17)19-18(26)13-3-5-14(6-4-13)28-15-7-9-24(10-8-15)16(25)11-27-2/h3-6,12,15H,7-11H2,1-2H3,(H,19,26)(H,20,21,22,23)
• InChIKey: FUQLDZTZJIJPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0460577
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6480298
• LogD (pH = 7.4): -2.0124798
• Log P: -0.40833652
• Molar Refractivity: 103.3661 cm^3
• Polarizability: 38.197292 Å^3
• Polar Surface Area: 122.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.01
• LOG S: -3.35
• Polar Surface Area: 122.33 Å^2
• Rotatable Bonds: 7