1-methyl-4-({5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase ID: 537919
• Molecular Formular: C14H21F3N8
• Molecular Mass: 358.3653496
• Monoisotopic Mass: 358.18412737
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCn1nnnc1)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCn1cnnn1)CC(F)(F)F
• InChI: InChI=1S/C14H21F3N8/c1-23-5-2-11(3-6-23)8-12-19-13(4-7-24-10-18-21-22-24)25(20-12)9-14(15,16)17/h10-11H,2-9H2,1H3
• InChIKey: AKMYOKLZDAXQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC Traditional name: 1-methyl-4-({5-[2-(1,2,3,4-tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}methyl)piperidine
• Synonyms: 1-methyl-4-{[5-[2-(1H-tetrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0745845
• LogD (pH = 7.4): -0.3899103
• Log P: 1.1447588
• Molar Refractivity: 110.627 cm^3
• Polarizability: 31.130678 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.31
• LOG S: -1.92
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 7