1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 343528
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CC)CC1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H25N3O4S/c1-2-21-11-8-20-19(21)15-6-9-22(10-7-15)27(23,24)16-4-5-17-18(14-16)26-13-3-12-25-17/h4-5,8,11,14-15H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: IHJFDNJBJCOPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.77200735
• LogD (pH = 7.4): 1.4237025
• Log P: 1.4545019
• Molar Refractivity: 102.6691 cm^3
• Polarizability: 40.279236 Å^3
• Polar Surface Area: 73.66 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: 3.29
• LOG S: -4.86
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3