methyl 5-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase ID: 696191
• Molecular Formular: C19H26FNO3
• Molecular Mass: 335.4130432
• Monoisotopic Mass: 335.18967192
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H26FNO3/c1-24-19(23)9-3-8-18(22)21-12-4-6-16(14-21)11-10-15-5-2-7-17(20)13-15/h2,5,7,13,16H,3-4,6,8-12,14H2,1H3
• InChIKey: GHCDOQWVFXDBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC Traditional name: methyl 5-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-5-oxopentanoate
• Synonyms: methyl 5-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2133713
• LogD (pH = 7.4): 3.2133715
• Log P: 3.2133715
• Molar Refractivity: 90.6497 cm^3
• Polarizability: 35.11463 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.62
• LOG S: -4.65
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7