1-(3-{octahydro-1H-pyrido[1,2-a]piperazine-2-sulfonyl}benzoyl)pyrrolidine

• ChemBase ID: 667811
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCCC2)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCN2C(C1)CCCC2)N1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(21-10-3-4-11-21)16-6-5-8-18(14-16)26(24,25)22-13-12-20-9-2-1-7-17(20)15-22/h5-6,8,14,17H,1-4,7,9-13,15H2
• InChIKey: RGUMVMVCCVWNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{octahydro-1H-pyrido[1,2-a]piperazine-2-sulfonyl}benzoyl)pyrrolidine
• IUPAC Traditional name: 1-(3-{octahydropyrido[1,2-a]piperazine-2-sulfonyl}benzoyl)pyrrolidine
• Synonyms: 2-{[3-(pyrrolidin-1-ylcarbonyl)phenyl]sulfonyl}octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32821894
• LogD (pH = 7.4): 1.4195367
• Log P: 1.4876714
• Molar Refractivity: 102.2844 cm^3
• Polarizability: 39.88827 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.44