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

• ChemBase ID: 535980
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccc(cc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H26N6O/c1-16-3-5-17(6-4-16)13-20(28)27-10-7-18(8-11-27)21-24-23-19(25(21)2)14-26-12-9-22-15-26/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3
• InChIKey: BNABUECKHSSBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenyl)ethanone
• Synonyms: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(4-methylphenyl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6797129
• LogD (pH = 7.4): 1.1444824
• Log P: 1.205192
• Molar Refractivity: 110.1181 cm^3
• Polarizability: 40.92347 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.27
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5