{1-[2-({4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase ID: 540896
• Molecular Formular: C15H21ClN4O
• Molecular Mass: 308.80644
• Monoisotopic Mass: 308.14038899
• SMILES: c12c(c(cc(n1)NCCN1C(CO)CCCC1)Cl)cc[nH]2
• Canonical SMILES: OCC1CCCCN1CCNc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H21ClN4O/c16-13-9-14(19-15-12(13)4-5-18-15)17-6-8-20-7-2-1-3-11(20)10-21/h4-5,9,11,21H,1-3,6-8,10H2,(H2,17,18,19)
• InChIKey: PSGBRKSWQUMPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336453
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8743296
• LogD (pH = 7.4): 0.8475335
• Log P: 2.1317534
• Molar Refractivity: 86.3759 cm^3
• Polarizability: 33.14214 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.26
• LOG S: -3.23
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 5