1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine

• ChemBase ID: 539470
• Molecular Formular: C17H18ClF2N3O
• Molecular Mass: 353.7941264
• Monoisotopic Mass: 353.11064633
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1n[nH]cc1Cl)F
• InChI: InChI=1S/C17H18ClF2N3O/c18-13-9-21-22-16(13)17(24)23-8-2-3-11(10-23)6-7-12-14(19)4-1-5-15(12)20/h1,4-5,9,11H,2-3,6-8,10H2,(H,21,22)
• InChIKey: BEJYAPFBFNRWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
• IUPAC Traditional name: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
• Synonyms: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-3-[2-(2,6-difluorophenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.118662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0889907
• LogD (pH = 7.4): 4.088178
• Log P: 4.089001
• Molar Refractivity: 89.3934 cm^3
• Polarizability: 33.04188 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.4
• LOG S: -4.68
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4