5-methoxy-3-methyl-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 544731
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H25N3O/c1-15-17-13-16(25-2)9-10-18(17)23-20(15)14-24-12-6-4-8-21(24)19-7-3-5-11-22-19/h3,5,7,9-11,13,21,23H,4,6,8,12,14H2,1-2H3
• InChIKey: YLOAEOYOZHBBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-methoxy-3-methyl-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: 5-methoxy-3-methyl-2-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.042246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8711668
• LogD (pH = 7.4): 3.5386806
• Log P: 3.939751
• Molar Refractivity: 100.8899 cm^3
• Polarizability: 40.411053 Å^3
• Polar Surface Area: 41.15 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: 2.99
• LOG S: -1.89
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4