4-{4-[3-(2-fluorophenoxy)azetidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase ID: 861986
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CC(C2)Oc2c(F)cccc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C22H29FN4O/c1-3-6-17-13-22(25-16(2)24-17)26-11-9-18(10-12-26)27-14-19(15-27)28-21-8-5-4-7-20(21)23/h4-5,7-8,13,18-19H,3,6,9-12,14-15H2,1-2H3
• InChIKey: XMLNHKACWBXWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9351735
• LogD (pH = 7.4): 4.1632366
• Log P: 4.320401
• Molar Refractivity: 109.8291 cm^3
• Polarizability: 41.612354 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -4.15
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6