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

• ChemBase ID: 849610
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCn1nnnc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C19H26N8/c1-25-12-9-17(10-13-25)27-19(11-14-26-15-20-23-24-26)21-18(22-27)8-7-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3
• InChIKey: KMQAENXQWSKWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1755959
• LogD (pH = 7.4): 0.5841577
• Log P: 1.8423742
• Molar Refractivity: 129.6495 cm^3
• Polarizability: 39.331135 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: 1.93
• LOG S: -2.51
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 7