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

• ChemBase ID: 325678
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: n1c(N2CCC(C(Cc3ccccc3)O)CC2)ccc2c1[nH]cc2
• Canonical SMILES: OC(C1CCN(CC1)c1ccc2c(n1)[nH]cc2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O/c24-18(14-15-4-2-1-3-5-15)16-9-12-23(13-10-16)19-7-6-17-8-11-21-20(17)22-19/h1-8,11,16,18,24H,9-10,12-14H2,(H,21,22)
• InChIKey: VBZXUMDSYCMQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.227203
• LogD (pH = 7.4): 3.7612293
• Log P: 3.7758605
• Molar Refractivity: 97.2624 cm^3
• Polarizability: 37.430386 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.6
• LOG S: -3.76
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4