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

• ChemBase ID: 552080
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: N1(C(c2cc(F)ccc2)CCCC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O/c1-23-13-18-20-10-14(11-21-18)12-22-8-3-2-7-17(22)15-5-4-6-16(19)9-15/h4-6,9-11,17H,2-3,7-8,12-13H2,1H3
• InChIKey: FDMBGEDNUHHCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.210593
• LogD (pH = 7.4): 2.7434673
• Log P: 2.9859686
• Molar Refractivity: 88.984 cm^3
• Polarizability: 33.99701 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -2.04
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5