1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase ID: 862560
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-11-19(12-16(2)22-15)23-7-9-24(10-8-23)21(25)18-13-17-5-3-4-6-20(17)26-14-18/h3-6,11-12,18H,7-10,13-14H2,1-2H3
• InChIKey: FYMKBGXAZJQJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19099735
• LogD (pH = 7.4): 0.49032715
• Log P: 2.102401
• Molar Refractivity: 101.708 cm^3
• Polarizability: 38.84645 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: 2.84
• LOG S: -4.19
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2