1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidin-3-yl}piperidine

• ChemBase ID: 643536
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(Cc2c(cc3c(c2)OCCO3)OC)CC(N2CCCCC2)C1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c1-21-16-10-18-17(22-7-8-23-18)9-14(16)11-19-12-15(13-19)20-5-3-2-4-6-20/h9-10,15H,2-8,11-13H2,1H3
• InChIKey: QNUBIBDWLRBRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidin-3-yl}piperidine
• IUPAC Traditional name: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidin-3-yl}piperidine
• Synonyms: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.86516756
• LogD (pH = 7.4): 0.8824084
• Log P: 2.0273566
• Molar Refractivity: 89.8836 cm^3
• Polarizability: 35.317795 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: 1.36
• LOG S: -1.68
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4