2-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-6,7-dimethoxyquinazolin-4-amine

• ChemBase ID: 323889
• Molecular Formular: C23H27FN4O3
• Molecular Mass: 426.4838832
• Monoisotopic Mass: 426.20671896
• SMILES: c12c(nc(nc1cc(c(c2)OC)OC)CN1CC(COc2ccc(F)cc2)CCC1)N
• Canonical SMILES: COc1cc2nc(CN3CCCC(C3)COc3ccc(cc3)F)nc(c2cc1OC)N
• InChI: InChI=1S/C23H27FN4O3/c1-29-20-10-18-19(11-21(20)30-2)26-22(27-23(18)25)13-28-9-3-4-15(12-28)14-31-17-7-5-16(24)6-8-17/h5-8,10-11,15H,3-4,9,12-14H2,1-2H3,(H2,25,26,27)
• InChIKey: MKSZJSAINMODFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-6,7-dimethoxyquinazolin-4-amine
• IUPAC Traditional name: 2-{[3-(4-fluorophenoxymethyl)piperidin-1-yl]methyl}-6,7-dimethoxyquinazolin-4-amine
• Synonyms: 2-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}methyl)-6,7-dimethoxy-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.431738
• LogD (pH = 7.4): 3.4788005
• Log P: 3.539075
• Molar Refractivity: 117.714 cm^3
• Polarizability: 45.827587 Å^3
• Polar Surface Area: 82.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.16
• LOG S: -4.31
• Polar Surface Area: 82.73 Å^2
• Rotatable Bonds: 5