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

• ChemBase ID: 567559
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S1(=O)(=O)NC(C(=O)N2CCC(c3n(ccn3)CC)CC2)Cc2c1cccc2
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1Cc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C19H24N4O3S/c1-2-22-12-9-20-18(22)14-7-10-23(11-8-14)19(24)16-13-15-5-3-4-6-17(15)27(25,26)21-16/h3-6,9,12,14,16,21H,2,7-8,10-11,13H2,1H3
• InChIKey: FGTMYKMUWVFWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.030885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34545347
• LogD (pH = 7.4): 0.99627113
• Log P: 1.0279711
• Molar Refractivity: 102.7047 cm^3
• Polarizability: 40.124763 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.99
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3