1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(quinazolin-4-yloxy)ethan-1-one

• ChemBase ID: 713756
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C21H21FN4O2/c22-15-7-9-16(10-8-15)25-17-4-3-11-26(12-17)20(27)13-28-21-18-5-1-2-6-19(18)23-14-24-21/h1-2,5-10,14,17,25H,3-4,11-13H2
• InChIKey: BVNYNZCVFZLXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC Traditional name: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-2-(quinazolin-4-yloxy)ethanone
• Synonyms: N-(4-fluorophenyl)-1-[(4-quinazolinyloxy)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.51185
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8077993
• LogD (pH = 7.4): 2.862267
• Log P: 2.863007
• Molar Refractivity: 104.9878 cm^3
• Polarizability: 40.4909 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.87
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5