2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide

• ChemBase ID: 824170
• Molecular Formular: C23H28FN5O2
• Molecular Mass: 425.4991232
• Monoisotopic Mass: 425.22270338
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc2c(c(n1)C)CCCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H28FN5O2/c1-15-17-7-3-5-9-19(17)28-21(27-15)13-26-22(30)12-20-23(31)25-10-11-29(20)14-16-6-2-4-8-18(16)24/h2,4,6,8,20H,3,5,7,9-14H2,1H3,(H,25,31)(H,26,30)
• InChIKey: NHIIBIFEIRHABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]acetamide
• Synonyms: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.509424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5858976
• LogD (pH = 7.4): 1.938596
• Log P: 1.9456089
• Molar Refractivity: 115.3373 cm^3
• Polarizability: 44.010178 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -3.04
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6