5-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 582262
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H25N3O/c1-16-6-7-21-20(10-16)18(12-23-21)13-24-9-3-5-19(14-24)25-15-17-4-2-8-22-11-17/h2,4,6-8,10-12,19,23H,3,5,9,13-15H2,1H3
• InChIKey: GHFOZWRUZCLWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-indole
• Synonyms: 5-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23913619
• LogD (pH = 7.4): 1.888458
• Log P: 3.4522157
• Molar Refractivity: 101.4388 cm^3
• Polarizability: 40.42554 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -1.78
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5