6-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine

• ChemBase ID: 713501
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(nc(nc(c1)N)C)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)c1cc(N)nc(n1)C
• InChI: InChI=1S/C17H21FN4O/c1-12-20-16(19)9-17(21-12)22-7-3-4-13(10-22)11-23-15-6-2-5-14(18)8-15/h2,5-6,8-9,13H,3-4,7,10-11H2,1H3,(H2,19,20,21)
• InChIKey: YFZANTBWMHEVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-amine
• Synonyms: 6-{3-[(3-fluorophenoxy)methyl]piperidin-1-yl}-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.137612
• LogD (pH = 7.4): 2.5351706
• Log P: 3.481676
• Molar Refractivity: 90.0225 cm^3
• Polarizability: 32.840683 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.04
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 4