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

• ChemBase ID: 631810
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n(cnn1)C)C1CCN(CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H24N4O/c1-20-13-18-19-17(20)15-7-10-21(11-8-15)9-6-14-4-3-5-16(12-14)22-2/h3-5,12-13,15H,6-11H2,1-2H3
• InChIKey: PXSLKXDPUZADHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.496494
• LogD (pH = 7.4): 0.183635
• Log P: 1.5831538
• Molar Refractivity: 90.1235 cm^3
• Polarizability: 33.667694 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -2.96
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4