3-(3-methoxyphenoxymethyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine

• ChemBase ID: 715027
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1c(N2CC(COc3cc(OC)ccc3)CCC2)ccc2c1[nH]cc2
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C20H23N3O2/c1-24-17-5-2-6-18(12-17)25-14-15-4-3-11-23(13-15)19-8-7-16-9-10-21-20(16)22-19/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,21,22)
• InChIKey: HHKFYGLGCMYBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -4.44
• Polar Surface Area: 50.38 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.499691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3746207
• LogD (pH = 7.4): 3.9064777
• Log P: 3.9209962
• Molar Refractivity: 98.8489 cm^3
• Polarizability: 38.224518 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5