4-phenyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 593373
• Molecular Formular: C18H17N3
• Molecular Mass: 275.34768
• Monoisotopic Mass: 275.14224756
• SMILES: n1c(N2CC=C(CC2)c2ccccc2)ccc2c1[nH]cc2
• Canonical SMILES: c1ccc(cc1)C1=CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H17N3/c1-2-4-14(5-3-1)15-9-12-21(13-10-15)17-7-6-16-8-11-19-18(16)20-17/h1-9,11H,10,12-13H2,(H,19,20)
• InChIKey: MNMBSKBHFMGVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-phenyl-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3,6-dihydro-2H-pyridine
• Synonyms: 6-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.565879
• LogD (pH = 7.4): 4.0713463
• Log P: 4.0845494
• Molar Refractivity: 87.1639 cm^3
• Polarizability: 33.07842 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.25
• LOG S: -3.98
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2