1-{4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}piperazine

• ChemBase ID: 468772
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)N2CC(CC2)COC)cc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C17H25N3O4S/c1-24-13-14-6-9-19(12-14)17(21)15-2-4-16(5-3-15)25(22,23)20-10-7-18-8-11-20/h2-5,14,18H,6-13H2,1H3
• InChIKey: YAJIPCXBQNNTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}piperazine
• IUPAC Traditional name: 1-{4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}piperazine
• Synonyms: 1-[(4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}phenyl)sulfonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8541771
• LogD (pH = 7.4): -0.3911231
• Log P: -0.19253232
• Molar Refractivity: 96.2302 cm^3
• Polarizability: 37.657307 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.36
• LOG S: -2.88
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4