4-methyl-3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 619676
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3N(CC2)CCCC3)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CCN2C(C1)CCCC2)S(=O)(=O)N
• InChI: InChI=1S/C16H23N3O3S/c1-12-5-6-14(23(17,21)22)10-15(12)16(20)19-9-8-18-7-3-2-4-13(18)11-19/h5-6,10,13H,2-4,7-9,11H2,1H3,(H2,17,21,22)
• InChIKey: GTUSUSMQCGVMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-3-{octahydropyrido[1,2-a]piperazine-2-carbonyl}benzenesulfonamide
• Synonyms: 4-methyl-3-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81022376
• LogD (pH = 7.4): 0.8122303
• Log P: 1.1479431
• Molar Refractivity: 89.9912 cm^3
• Polarizability: 35.02773 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.09
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2