1-methanesulfonyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine

• ChemBase ID: 474529
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2oc(cc2)C(N2CCCCC2)C)CC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)N1CCN(CC1)S(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C17H27N3O4S/c1-14(18-8-4-3-5-9-18)15-6-7-16(24-15)17(21)19-10-12-20(13-11-19)25(2,22)23/h6-7,14H,3-5,8-13H2,1-2H3
• InChIKey: AGRCVGJNQZYNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine
• IUPAC Traditional name: 1-methanesulfonyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine
• Synonyms: 1-(methylsulfonyl)-4-[5-(1-piperidin-1-ylethyl)-2-furoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4688435
• LogD (pH = 7.4): -0.70148087
• Log P: 0.028876662
• Molar Refractivity: 96.224 cm^3
• Polarizability: 37.574757 Å^3
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.69
• LOG S: -2.48
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 3