2-(3-fluorophenoxy)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 616513
• Molecular Formular: C17H24FNO4
• Molecular Mass: 325.3751632
• Monoisotopic Mass: 325.16893647
• SMILES: N1(C(=O)COc2cc(F)ccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C17H24FNO4/c1-22-9-7-17(13-20)6-3-8-19(12-17)16(21)11-23-15-5-2-4-14(18)10-15/h2,4-5,10,20H,3,6-9,11-13H2,1H3
• InChIKey: VIRZQXXQYZCYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0402545
• LogD (pH = 7.4): 1.0402545
• Log P: 1.0402545
• Molar Refractivity: 84.5051 cm^3
• Polarizability: 32.774925 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.44
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7