N-(2-methoxyethyl)-3-{octahydro-1H-pyrido[1,2-a]piperazine-2-sulfonyl}benzamide

• ChemBase ID: 557630
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCCC2)c1cc(C(=O)NCCOC)ccc1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C18H27N3O4S/c1-25-12-8-19-18(22)15-5-4-7-17(13-15)26(23,24)21-11-10-20-9-3-2-6-16(20)14-21/h4-5,7,13,16H,2-3,6,8-12,14H2,1H3,(H,19,22)
• InChIKey: OTVLLILJSWRZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{octahydro-1H-pyrido[1,2-a]piperazine-2-sulfonyl}benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-{octahydropyrido[1,2-a]piperazine-2-sulfonyl}benzamide
• Synonyms: N-(2-methoxyethyl)-3-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3490388
• LogD (pH = 7.4): 0.7429608
• Log P: 0.8112224
• Molar Refractivity: 100.8902 cm^3
• Polarizability: 39.49038 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.47
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5