1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 681410
• Molecular Formular: C18H23ClFN3O
• Molecular Mass: 351.8461232
• Monoisotopic Mass: 351.15136827
• SMILES: N1(Cc2cc(c(c(c2)F)OC)Cl)C(CCn2nccc2)CCCC1
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H23ClFN3O/c1-24-18-16(19)11-14(12-17(18)20)13-22-8-3-2-5-15(22)6-10-23-9-4-7-21-23/h4,7,9,11-12,15H,2-3,5-6,8,10,13H2,1H3
• InChIKey: RQJJFYYQOYGMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4646894
• LogD (pH = 7.4): 3.186051
• Log P: 3.7033918
• Molar Refractivity: 105.7551 cm^3
• Polarizability: 36.2625 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -3.3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6