5-methoxy-3-methyl-2-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 511099
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H25N5O/c1-12-16-9-15(25-3)6-7-17(16)21-18(12)11-24-8-4-5-14(10-24)19-20-13(2)22-23-19/h6-7,9,14,21H,4-5,8,10-11H2,1-3H3,(H,20,22,23)
• InChIKey: BYOLXHLZKGISIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-2-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-methoxy-3-methyl-2-{[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: 5-methoxy-3-methyl-2-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.438299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07237039
• LogD (pH = 7.4): 1.6853994
• Log P: 2.8010616
• Molar Refractivity: 100.6379 cm^3
• Polarizability: 38.864925 Å^3
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -2.33
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4