1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine

• ChemBase ID: 817040
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H21N3O2/c23-19(16-13-15-3-1-2-4-18(15)24-14-16)22-11-9-21(10-12-22)17-5-7-20-8-6-17/h1-8,16H,9-14H2
• InChIKey: SAUJUKFXZBTBOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-4-yl)piperazine
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-pyridin-4-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8567298
• LogD (pH = 7.4): 1.0050384
• Log P: 1.8396605
• Molar Refractivity: 92.525 cm^3
• Polarizability: 35.316544 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.2
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2