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

• ChemBase ID: 760987
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(n(n1)CC(O)CC)CN1C(=O)CCCC1)c1c[nH]c2c1cccc2
• Canonical SMILES: CCC(Cn1nc(nc1CN1CCCCC1=O)c1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C20H25N5O2/c1-2-14(26)12-25-18(13-24-10-6-5-9-19(24)27)22-20(23-25)16-11-21-17-8-4-3-7-15(16)17/h3-4,7-8,11,14,21,26H,2,5-6,9-10,12-13H2,1H3
• InChIKey: PIFZQXQJYHBTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.224627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.372182
• LogD (pH = 7.4): 2.3721855
• Log P: 2.3721862
• Molar Refractivity: 125.5054 cm^3
• Polarizability: 41.172745 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.67
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6