N-(1-methanesulfonylpiperidin-4-yl)-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 864451
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2ccc(Cn3nnnc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N6O3S/c1-25(23,24)21-8-6-14(7-9-21)17-15(22)13-4-2-12(3-5-13)10-20-11-16-18-19-20/h2-5,11,14H,6-10H2,1H3,(H,17,22)
• InChIKey: ODZMSNFGJJHOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0997599
• LogD (pH = 7.4): -1.0997596
• Log P: -1.0997596
• Molar Refractivity: 105.4456 cm^3
• Polarizability: 35.330654 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -3.25
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4