5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 487856
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H18FN3O3/c18-13-3-5-14(6-4-13)24-10-12-2-1-7-21(9-12)17(23)15-8-19-11-20-16(15)22/h3-6,8,11-12H,1-2,7,9-10H2,(H,19,20,22)
• InChIKey: PKBRJVMUBDRQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9668519
• LogD (pH = 7.4): 0.9602191
• Log P: 0.9669406
• Molar Refractivity: 85.4689 cm^3
• Polarizability: 32.44616 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.94
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4