1-{2-[1-(4-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine

• ChemBase ID: 858161
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1n(c(nc1C(C)C)CCN1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCN1CCCCC1)C(C)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)19-20-18(11-14-22-12-5-4-6-13-22)23(21-19)16-7-9-17(24-3)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3
• InChIKey: FRQQJCNDUCZWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94547683
• LogD (pH = 7.4): 2.7160833
• Log P: 3.9107392
• Molar Refractivity: 98.5939 cm^3
• Polarizability: 38.100727 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.06
• LOG S: -4.06
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6