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

• ChemBase ID: 715669
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C17H22N2O3/c1-20-15-9-17-16(21-6-3-7-22-17)8-14(15)12-19-5-2-4-13(10-18)11-19/h8-9,13H,2-7,11-12H2,1H3
• InChIKey: VFCSCRSVUFPSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.26177
• LogD (pH = 7.4): 1.6101606
• Log P: 1.6170305
• Molar Refractivity: 84.0939 cm^3
• Polarizability: 32.526894 Å^3
• Polar Surface Area: 54.72 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: 1.58
• LOG S: -2.01
• Polar Surface Area: 54.72 Å^2
• Rotatable Bonds: 3