1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 712578
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C(c2nccs2)CCCC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H24N2O3S/c1-22-16-12-18-17(23-8-4-9-24-18)11-14(16)13-21-7-3-2-5-15(21)19-20-6-10-25-19/h6,10-12,15H,2-5,7-9,13H2,1H3
• InChIKey: DJQSAWHSAZHLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9393502
• LogD (pH = 7.4): 2.8114648
• Log P: 2.8488183
• Molar Refractivity: 97.922 cm^3
• Polarizability: 38.218105 Å^3
• Polar Surface Area: 43.82 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: 3.21
• LOG S: -3.56
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 4