2-(2-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 502760
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(Cc2c(OCC(=O)N3CCCCC3)cccc2)CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C19H28N2O4/c22-15-19(24)8-11-20(14-19)12-16-6-2-3-7-17(16)25-13-18(23)21-9-4-1-5-10-21/h2-3,6-7,22,24H,1,4-5,8-15H2
• InChIKey: XUNOSDZRYKFFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-{[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• Synonyms: 3-(hydroxymethyl)-1-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.541847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3258605
• LogD (pH = 7.4): -0.5548447
• Log P: 0.21749683
• Molar Refractivity: 95.9469 cm^3
• Polarizability: 37.46887 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.01
• LOG S: -3.06
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6