3-{[(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 544435
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: n1c(N2CCC(CC2)OCc2cnccc2)ccc2c1[nH]cc2
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H20N4O/c1-2-14(12-19-8-1)13-23-16-6-10-22(11-7-16)17-4-3-15-5-9-20-18(15)21-17/h1-5,8-9,12,16H,6-7,10-11,13H2,(H,20,21)
• InChIKey: DPBQGMJXWWZJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 6-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7845892
• LogD (pH = 7.4): 2.3768837
• Log P: 2.3922856
• Molar Refractivity: 90.6135 cm^3
• Polarizability: 34.817436 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -1.46
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4