1-[3-(3-chlorophenyl)propyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 689111
• Molecular Formular: C17H23ClN4
• Molecular Mass: 318.84432
• Monoisotopic Mass: 318.16112444
• SMILES: c1(n(cnn1)C)C1CCN(CC1)CCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCCN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H23ClN4/c1-21-13-19-20-17(21)15-7-10-22(11-8-15)9-3-5-14-4-2-6-16(18)12-14/h2,4,6,12-13,15H,3,5,7-11H2,1H3
• InChIKey: WEYYEYNGOIARBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-chlorophenyl)propyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[3-(3-chlorophenyl)propyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[3-(3-chlorophenyl)propyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.0661 cm^3
• Polarizability: 34.853718 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.50224507
• LogD (pH = 7.4): 0.9841972
• Log P: 2.7894385

供应商提供(Chembridge)

• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -4.42