1-(3-fluoro-2-methoxybenzoyl)-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 617851
• Molecular Formular: C14H18FNO4
• Molecular Mass: 283.2954232
• Monoisotopic Mass: 283.12198628
• SMILES: C(=O)(c1c(c(F)ccc1)OC)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cccc(c1OC)F
• InChI: InChI=1S/C14H18FNO4/c1-20-12-10(4-2-5-11(12)15)13(18)16-7-3-6-14(19,8-16)9-17/h2,4-5,17,19H,3,6-9H2,1H3
• InChIKey: GADJSZPVUZJSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-2-methoxybenzoyl)-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(3-fluoro-2-methoxybenzoyl)-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-(3-fluoro-2-methoxybenzoyl)-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559283
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26539806
• LogD (pH = 7.4): 0.26539785
• Log P: 0.26539814
• Molar Refractivity: 71.2948 cm^3
• Polarizability: 27.022932 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.3
• LOG S: -1.01
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3