2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-(piperidin-1-ylmethyl)pyridine

• ChemBase ID: 687534
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: c12c(ccn1C)c(c1ncc(CN3CCCCC3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C19H22N4/c1-22-12-8-17-16(7-9-20-19(17)22)18-6-5-15(13-21-18)14-23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3
• InChIKey: ZPUCWKIAJAYKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-(piperidin-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-5-(piperidin-1-ylmethyl)pyridine
• Synonyms: 1-methyl-4-[5-(1-piperidinylmethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.099442534
• LogD (pH = 7.4): 1.5409821
• Log P: 3.0526397
• Molar Refractivity: 93.1289 cm^3
• Polarizability: 37.73506 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -3.22
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3