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

• ChemBase ID: 795356
• Molecular Formular: C16H22N6O4S
• Molecular Mass: 394.44868
• Monoisotopic Mass: 394.14232421
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NC(c3nnn[nH]3)C)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H22N6O4S/c1-11(15-18-20-21-19-15)17-16(23)13-5-3-4-6-14(13)26-12-7-9-22(10-8-12)27(2,24)25/h3-6,11-12H,7-10H2,1-2H3,(H,17,23)(H,18,19,20,21)
• InChIKey: VDHMHHVFXZVRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0460567
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9788696
• LogD (pH = 7.4): -2.3433194
• Log P: -0.73917615
• Molar Refractivity: 100.5137 cm^3
• Polarizability: 37.962326 Å^3
• Polar Surface Area: 130.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.08
• LOG S: -3.32
• Polar Surface Area: 130.17 Å^2
• Rotatable Bonds: 5