1-(ethanesulfonyl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazine

• ChemBase ID: 571961
• Molecular Formular: C14H27N3O4S
• Molecular Mass: 333.44688
• Monoisotopic Mass: 333.17222736
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2CN(CC2)CCOC)CC1)CC
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C14H27N3O4S/c1-3-22(19,20)17-8-6-16(7-9-17)14(18)13-4-5-15(12-13)10-11-21-2/h13H,3-12H2,1-2H3
• InChIKey: GRDVTUGQBFDLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazine
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperazine
• Synonyms: 1-(ethylsulfonyl)-4-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.5933514
• LogD (pH = 7.4): -3.0394552
• Log P: -1.3538972
• Molar Refractivity: 85.0688 cm^3
• Polarizability: 33.871105 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -2.06
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5