N-(1,1-dioxo-1λ6-thian-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 522167
• Molecular Formular: C17H30N6O3S
• Molecular Mass: 398.5235
• Monoisotopic Mass: 398.21000985
• SMILES: c1(n(nnn1)CCCC(=O)NC1CCS(=O)(=O)CC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H30N6O3S/c1-14-4-9-22(10-5-14)13-16-19-20-21-23(16)8-2-3-17(24)18-15-6-11-27(25,26)12-7-15/h14-15H,2-13H2,1H3,(H,18,24)
• InChIKey: ZXPHCYBNMYWEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thian-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923127
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.6708062
• LogD (pH = 7.4): -1.3599378
• Log P: -1.2349058
• Molar Refractivity: 116.1828 cm^3
• Polarizability: 40.392303 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.64
• LOG S: -2.87
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 7