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

• ChemBase ID: 821257
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H23N5O/c1-12-15-9-14(24-2)3-4-16(15)21-17(12)10-23-7-5-13(6-8-23)18-19-11-20-22-18/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H,19,20,22)
• InChIKey: YOSNEZVSADYCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.988621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3509774
• LogD (pH = 7.4): 0.3638136
• Log P: 1.603001
• Molar Refractivity: 96.477 cm^3
• Polarizability: 37.112366 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: 1.59
• LOG S: -1.92
• Polar Surface Area: 69.83 Å^2
• Rotatable Bonds: 4