2-(2-chloro-4-fluorophenyl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 386189
• Molecular Formular: C19H20ClFN2O2
• Molecular Mass: 362.8257032
• Monoisotopic Mass: 362.11973379
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(OCc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H20ClFN2O2/c20-18-11-15(21)7-6-14(18)10-19(24)23-9-3-5-17(12-23)25-13-16-4-1-2-8-22-16/h1-2,4,6-8,11,17H,3,5,9-10,12-13H2
• InChIKey: UNAIHTIUMAVNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenyl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 2-[({1-[(2-chloro-4-fluorophenyl)acetyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9968724
• LogD (pH = 7.4): 3.0049083
• Log P: 3.0050118
• Molar Refractivity: 94.1906 cm^3
• Polarizability: 36.490437 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -2.52
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5