2-(2-chloro-6-fluorophenyl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 723499
• Molecular Formular: C17H23ClFNO3
• Molecular Mass: 343.8208232
• Monoisotopic Mass: 343.1350495
• SMILES: C(=O)(N1CC(CO)(CCC1)CCOC)Cc1c(F)cccc1Cl
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H23ClFNO3/c1-23-9-7-17(12-21)6-3-8-20(11-17)16(22)10-13-14(18)4-2-5-15(13)19/h2,4-5,21H,3,6-12H2,1H3
• InChIKey: ILOJXTLVCRUBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
• Synonyms: [1-[(2-chloro-6-fluorophenyl)acetyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9617354
• LogD (pH = 7.4): 1.9617355
• Log P: 1.9617355
• Molar Refractivity: 88.0697 cm^3
• Polarizability: 33.98367 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.96
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6