5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine

• ChemBase ID: 643785
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: N1(Cc2cnc(nc2)COC)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-24-14-19-21-9-16(10-22-19)12-23-8-2-3-15(11-23)13-25-18-6-4-17(20)5-7-18/h4-7,9-10,15H,2-3,8,11-14H2,1H3
• InChIKey: DCCUZHYPIHDPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 5-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-2-(methoxymethyl)pyrimidine
• Synonyms: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}methyl)-2-(methoxymethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29392812
• LogD (pH = 7.4): 2.0134315
• Log P: 2.5096457
• Molar Refractivity: 95.2626 cm^3
• Polarizability: 36.530533 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.98
• LOG S: -2.4
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7