1-[(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]piperazine

• ChemBase ID: 331105
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: c12c(n(cc2)C)nccc1c1c(CN2CCNCC2)cccc1
• Canonical SMILES: Cn1ccc2c1nccc2c1ccccc1CN1CCNCC1
• InChI: InChI=1S/C19H22N4/c1-22-11-7-18-17(6-8-21-19(18)22)16-5-3-2-4-15(16)14-23-12-9-20-10-13-23/h2-8,11,20H,9-10,12-14H2,1H3
• InChIKey: ORIJMCYBFZGOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl]piperazine
• Synonyms: 1-methyl-4-[2-(1-piperazinylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.90827906
• LogD (pH = 7.4): 0.4632472
• Log P: 2.4981673
• Molar Refractivity: 94.2712 cm^3
• Polarizability: 38.345463 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -3.18
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3