3-(3-methoxypropyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase ID: 476557
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(N1CC(CCC1)CCCOC)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H24N4O2/c1-24-11-5-7-14-6-4-10-22(12-14)18(23)16-9-3-2-8-15(16)17-19-13-20-21-17/h2-3,8-9,13-14H,4-7,10-12H2,1H3,(H,19,20,21)
• InChIKey: SPZYWZARGBVVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3946438
• LogD (pH = 7.4): 2.3791215
• Log P: 2.3948848
• Molar Refractivity: 105.6979 cm^3
• Polarizability: 35.902534 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.08
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6