N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 742770
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: n1c2[nH]ccc2ccc1NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(C1)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C20H24N4/c1-2-5-16(6-3-1)18-7-4-13-24(15-18)14-12-21-19-9-8-17-10-11-22-20(17)23-19/h1-3,5-6,8-11,18H,4,7,12-15H2,(H2,21,22,23)
• InChIKey: KYMFNMBYIXJZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25411707
• LogD (pH = 7.4): 1.8780429
• Log P: 3.6568205
• Molar Refractivity: 100.1752 cm^3
• Polarizability: 38.36765 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.93
• LOG S: -3.88
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5