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

• ChemBase ID: 770737
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: S1(=O)(=O)NC(C(=O)N2CCC(n3cnnc3)CC2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C16H19N5O3S/c22-16(20-7-5-13(6-8-20)21-10-17-18-11-21)14-9-12-3-1-2-4-15(12)25(23,24)19-14/h1-4,10-11,13-14,19H,5-9H2
• InChIKey: XPSKSQVTYHXYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.030803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8724459
• LogD (pH = 7.4): -0.8730753
• Log P: -0.8721729
• Molar Refractivity: 93.4564 cm^3
• Polarizability: 35.692566 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.14
• LOG S: -3.03
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 2