1-{5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 630261
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C17H18ClN3O3/c1-11(22)15-10-16(20-19-15)17(23)21-8-6-14(7-9-21)24-13-4-2-12(18)3-5-13/h2-5,10,14H,6-9H2,1H3,(H,19,20)
• InChIKey: UNAHSCQQZHQOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-(5-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8379645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6932358
• LogD (pH = 7.4): 1.5639694
• Log P: 1.6951771
• Molar Refractivity: 91.3145 cm^3
• Polarizability: 34.399216 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.73
• LOG S: -2.36
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4