1-(ethanesulfonyl)-4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazine

• ChemBase ID: 428625
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2CN(Cc3occc3)CCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H27N3O4S/c1-2-25(22,23)20-10-8-19(9-11-20)17(21)15-5-3-7-18(13-15)14-16-6-4-12-24-16/h4,6,12,15H,2-3,5,7-11,13-14H2,1H3
• InChIKey: PKJZIVBSNKLYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazine
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazine
• Synonyms: 1-(ethylsulfonyl)-4-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0016885
• LogD (pH = 7.4): -1.2619563
• Log P: -0.07763325
• Molar Refractivity: 95.6298 cm^3
• Polarizability: 37.777973 Å^3
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -3.62
• Polar Surface Area: 74.07 Å^2
• Rotatable Bonds: 4