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

• ChemBase ID: 481153
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(cc2c(c1)OCCCO2)OC)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H24N4O3/c1-24-16-12-18-17(25-9-2-10-26-18)11-15(16)14-22-5-7-23(8-6-22)19-13-20-3-4-21-19/h3-4,11-13H,2,5-10,14H2,1H3
• InChIKey: NQMIABNIGJMRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 1.71
• LOG S: -2.25

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.22201678
• LogD (pH = 7.4): 1.1800627
• Log P: 1.227416
• Molar Refractivity: 99.435 cm^3
• Polarizability: 37.948 Å^3
• Polar Surface Area: 59.95 Å^2