4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 866207
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H18FN3O3/c17-12-3-5-13(6-4-12)23-10-11-2-1-7-20(9-11)15(21)14-8-18-16(22)19-14/h3-6,8,11H,1-2,7,9-10H2,(H2,18,19,22)
• InChIKey: VYTVBYOFKFLRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
• Synonyms: 4-({3-[(4-fluorophenoxy)methyl]piperidin-1-yl}carbonyl)-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1971351
• LogD (pH = 7.4): 1.1897143
• Log P: 1.1972314
• Molar Refractivity: 82.1853 cm^3
• Polarizability: 31.026592 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.81
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 4