3-(3-chlorobenzoyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase ID: 824652
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c1(cn(nc1)CC)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O/c1-2-22-12-14(10-20-22)11-21-8-4-6-16(13-21)18(23)15-5-3-7-17(19)9-15/h3,5,7,9-10,12,16H,2,4,6,8,11,13H2,1H3
• InChIKey: SKPBDOWQKRAYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine
• Synonyms: (3-chlorophenyl){1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.344633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2798853
• LogD (pH = 7.4): 2.9235902
• Log P: 3.2866125
• Molar Refractivity: 105.1025 cm^3
• Polarizability: 35.9333 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.57
• LOG S: -3.48
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4