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

• ChemBase ID: 579605
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: n1c2[nH]ccc2ccc1NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H22N4O/c20-11-13-3-1-2-9-19(13)10-8-16-14-5-4-12-6-7-17-15(12)18-14/h4-7,13,20H,1-3,8-11H2,(H2,16,17,18)
• InChIKey: YNEMGRGMQANMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.964812
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6522367
• LogD (pH = 7.4): 0.14425363
• Log P: 1.5277088
• Molar Refractivity: 81.5711 cm^3
• Polarizability: 31.261637 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: 2.13
• LOG S: -2.01
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 5