3-[(dimethylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 495185
• Molecular Formular: C16H23FN2O3
• Molecular Mass: 310.3638232
• Monoisotopic Mass: 310.16927083
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(C)C)F
• InChI: InChI=1S/C16H23FN2O3/c1-18(2)11-16(21)7-4-8-19(15(16)20)10-12-9-13(22-3)5-6-14(12)17/h5-6,9,21H,4,7-8,10-11H2,1-3H3
• InChIKey: QOHGCLRLVYATQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-[(dimethylamino)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4446335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1439948
• LogD (pH = 7.4): -0.5205175
• Log P: 1.0216757
• Molar Refractivity: 82.5238 cm^3
• Polarizability: 31.739319 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -1.15
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3