N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase ID: 494434
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H23N5O2/c1-14(2)11-25-17-6-4-3-5-16(17)21-18(24)22-9-7-15(8-10-22)23-12-19-20-13-23/h3-6,12-13,15H,1,7-11H2,2H3,(H,21,24)
• InChIKey: JZSCPUQBHOXIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• Synonyms: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.869632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0960776
• LogD (pH = 7.4): 1.0963222
• Log P: 1.0963395
• Molar Refractivity: 98.8877 cm^3
• Polarizability: 36.3213 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.03
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5