1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethan-1-one

• ChemBase ID: 698621
• Molecular Formular: C20H22FNO4
• Molecular Mass: 359.3913832
• Monoisotopic Mass: 359.15328641
• SMILES: N1(C(=O)COc2cc(F)ccc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)COc1cccc(c1)F)OC
• InChI: InChI=1S/C20H22FNO4/c1-24-16-6-7-19(25-2)18(11-16)14-8-9-22(12-14)20(23)13-26-17-5-3-4-15(21)10-17/h3-7,10-11,14H,8-9,12-13H2,1-2H3
• InChIKey: AAQKYOLJJGHLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone
• Synonyms: 3-(2,5-dimethoxyphenyl)-1-[(3-fluorophenoxy)acetyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580786
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.665901
• LogD (pH = 7.4): 2.665901
• Log P: 2.665901
• Molar Refractivity: 95.4718 cm^3
• Polarizability: 36.84698 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.46
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6