1-(3-fluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 355034
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H21FN6O/c1-24-17(12-25-9-7-21-13-25)22-23-18(24)15-5-3-8-26(11-15)19(27)14-4-2-6-16(20)10-14/h2,4,6-7,9-10,13,15H,3,5,8,11-12H2,1H3
• InChIKey: YQBVSWOXSKVVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(3-fluorobenzoyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(3-fluorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4847434
• LogD (pH = 7.4): 0.94950515
• Log P: 1.0102146
• Molar Refractivity: 101.0879 cm^3
• Polarizability: 36.815838 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: 0.37
• LOG S: -2.2
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4