(2E)-3-(1H-imidazol-4-yl)-1-{4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 408770
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1nc(cn1CC1CCN(C(=O)/C=C/c2nc[nH]c2)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C17H24N6O/c1-2-3-16-12-23(21-20-16)11-14-6-8-22(9-7-14)17(24)5-4-15-10-18-13-19-15/h4-5,10,12-14H,2-3,6-9,11H2,1H3,(H,18,19)/b5-4+
• InChIKey: YHRRNXGZLSUMRU-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1H-imidazol-4-yl)-1-{4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1H-imidazol-4-yl)-1-{4-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9193401
• LogD (pH = 7.4): 1.4663591
• Log P: 1.485629
• Molar Refractivity: 104.602 cm^3
• Polarizability: 34.93717 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: 0.82
• LOG S: -2.29
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6