3-(1H-imidazol-1-ylmethyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

• ChemBase ID: 638907
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCCC(C1)Cn1ccnc1
• InChI: InChI=1S/C18H20N6O/c25-18(16-5-1-2-6-17(16)24-14-20-12-21-24)23-8-3-4-15(11-23)10-22-9-7-19-13-22/h1-2,5-7,9,12-15H,3-4,8,10-11H2
• InChIKey: DQRWZCMJDJYALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55509734
• LogD (pH = 7.4): 1.0194038
• Log P: 1.0877831
• Molar Refractivity: 96.5573 cm^3
• Polarizability: 36.089615 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.16
• LOG S: -2.83
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4