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

• ChemBase ID: 552519
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)CC(N2CCCCC2)C1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-22-17-11-19-18(23-8-5-9-24-19)10-15(17)12-20-13-16(14-20)21-6-3-2-4-7-21/h10-11,16H,2-9,12-14H2,1H3
• InChIKey: FDKKSFVAXRZHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8058855
• LogD (pH = 7.4): 0.94153637
• Log P: 2.0873163
• Molar Refractivity: 94.749 cm^3
• Polarizability: 37.159317 Å^3
• Polar Surface Area: 34.17 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: 1.76
• LOG S: -2.12
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4