1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(1-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase ID: 468490
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)C(c2nn(cc2)C)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN3O2/c1-23-13-11-16(22-23)17-8-4-5-12-24(17)20(25)19-10-9-18(26-19)14-6-2-3-7-15(14)21/h2-3,6-7,9-11,13,17H,4-5,8,12H2,1H3
• InChIKey: GILADWLAZYIBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(1-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC Traditional name: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(1-methylpyrazol-3-yl)piperidine
• Synonyms: 1-[5-(2-chlorophenyl)-2-furoyl]-2-(1-methyl-1H-pyrazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7988462
• LogD (pH = 7.4): 3.798883
• Log P: 3.7988834
• Molar Refractivity: 112.0203 cm^3
• Polarizability: 39.501793 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.72
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3