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

• ChemBase ID: 792266
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c(N2CCC(CC2)(Cn2cncc2)O)ccc2c1[nH]cc2
• Canonical SMILES: OC1(CCN(CC1)c1ccc2c(n1)[nH]cc2)Cn1cncc1
• InChI: InChI=1S/C16H19N5O/c22-16(11-20-10-7-17-12-20)4-8-21(9-5-16)14-2-1-13-3-6-18-15(13)19-14/h1-3,6-7,10,12,22H,4-5,8-9,11H2,(H,18,19)
• InChIKey: UZGPTWOOBRGBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0046055373
• LogD (pH = 7.4): 0.9927078
• Log P: 1.0730541
• Molar Refractivity: 85.2367 cm^3
• Polarizability: 32.37658 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.21
• LOG S: -2.86
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3