2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 853696
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(C(=O)N2CCCCC2)nc(c2cc3c(OCCO3)cc2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)c1ccc2c(c1)OCCO2)N1CCCCC1
• InChI: InChI=1S/C18H19N3O3/c22-18(21-6-2-1-3-7-21)15-12-19-11-14(20-15)13-4-5-16-17(10-13)24-9-8-23-16/h4-5,10-12H,1-3,6-9H2
• InChIKey: LERJNDFWASUTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(piperidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6183178
• LogD (pH = 7.4): 1.6183181
• Log P: 1.6183181
• Molar Refractivity: 88.1076 cm^3
• Polarizability: 35.112984 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -2.76
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2