2-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 547605
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C(=O)Cc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C19H27FN2O3/c20-18-4-2-1-3-14(18)9-19(25)22-11-15(16(12-22)13-23)10-21-7-5-17(24)6-8-21/h1-4,15-17,23-24H,5-13H2/t15-,16-/m1/s1
• InChIKey: POLJFUDXWYVNBO-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• Synonyms: 1-{[(3R*,4R*)-1-[(2-fluorophenyl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3379827
• LogD (pH = 7.4): -1.6724457
• Log P: -0.23358898
• Molar Refractivity: 94.7927 cm^3
• Polarizability: 36.468826 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.95
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5