2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 316693
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C(=O)N2CCCCC2)nc(CC2Cc3c(OC2)cccc3)cnc1
• Canonical SMILES: O=C(c1cncc(n1)CC1COc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C20H23N3O2/c24-20(23-8-4-1-5-9-23)18-13-21-12-17(22-18)11-15-10-16-6-2-3-7-19(16)25-14-15/h2-3,6-7,12-13,15H,1,4-5,8-11,14H2
• InChIKey: KUPNKZPVNBZLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-(piperidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.216157
• LogD (pH = 7.4): 2.2161572
• Log P: 2.2161572
• Molar Refractivity: 95.5036 cm^3
• Polarizability: 36.610844 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -3.74
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3