3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase ID: 624670
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S1(=O)(=O)NC(C(=O)N2CCC(c3ncc[nH]3)CC2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-9-5-12(6-10-21)16-18-7-8-19-16)14-11-13-3-1-2-4-15(13)25(23,24)20-14/h1-4,7-8,12,14,20H,5-6,9-11H2,(H,18,19)
• InChIKey: HKGUJUAANKQZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC Traditional name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• Synonyms: 3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.030334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32077992
• LogD (pH = 7.4): 0.40134114
• Log P: 0.44748715
• Molar Refractivity: 93.0594 cm^3
• Polarizability: 36.53572 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.44
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2