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

• ChemBase ID: 566607
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cc3c([nH]cc3)cc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H23N5/c1-22-13-20-21-18(22)11-14-5-8-23(9-6-14)12-15-2-3-17-16(10-15)4-7-19-17/h2-4,7,10,13-14,19H,5-6,8-9,11-12H2,1H3
• InChIKey: YYYHYYJJKSDRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.499281
• LogD (pH = 7.4): 0.056806155
• Log P: 1.7395273
• Molar Refractivity: 94.5669 cm^3
• Polarizability: 36.45645 Å^3
• Polar Surface Area: 49.74 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: 1.49
• LOG S: -1.72
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4