2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-(piperidine-1-carbonyl)pyridine

• ChemBase ID: 424847
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12c(ccn1C)c(c1cc(C(=O)N3CCCCC3)ccn1)ccn2
• Canonical SMILES: O=C(c1ccnc(c1)c1ccnc2c1ccn2C)N1CCCCC1
• InChI: InChI=1S/C19H20N4O/c1-22-12-7-16-15(6-9-21-18(16)22)17-13-14(5-8-20-17)19(24)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11H2,1H3
• InChIKey: FLJXTOHFUKXJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-(piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-4-(piperidine-1-carbonyl)pyridine
• Synonyms: 1-methyl-4-[4-(1-piperidinylcarbonyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.405574
• LogD (pH = 7.4): 2.409189
• Log P: 2.4092352
• Molar Refractivity: 93.458 cm^3
• Polarizability: 37.12991 Å^3
• Polar Surface Area: 51.02 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: 2.19
• LOG S: -3.41
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2