3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 764237
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: n1c(n[nH]c1C)CCC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H26N6O/c1-13-19-16(21-20-13)6-7-17(24)23-10-4-3-5-15(23)8-11-22-12-9-18-14(22)2/h9,12,15H,3-8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: DKXFOQCTEXYBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.13837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25920308
• LogD (pH = 7.4): 0.5842125
• Log P: 0.7322501
• Molar Refractivity: 93.5523 cm^3
• Polarizability: 35.101734 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.13
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6