N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine

• ChemBase ID: 828589
• Molecular Formular: C18H20ClN5
• Molecular Mass: 341.8379
• Monoisotopic Mass: 341.14072335
• SMILES: c12nc(cc(c1cc[nH]2)Cl)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: Clc1cc(NC2CCCN(C2)Cc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20ClN5/c19-16-9-17(23-18-15(16)5-7-21-18)22-14-4-2-8-24(12-14)11-13-3-1-6-20-10-13/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H2,21,22,23)
• InChIKey: FEEPRQHBJDIOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-(pyridin-3-ylmethyl)piperidin-3-amine
• Synonyms: 4-chloro-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416351
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26291844
• LogD (pH = 7.4): 2.0433803
• Log P: 2.8840876
• Molar Refractivity: 97.9383 cm^3
• Polarizability: 37.528656 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -1.82
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4