2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 335007
• Molecular Formular: C22H33FN4O3
• Molecular Mass: 420.5208232
• Monoisotopic Mass: 420.25366916
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)CCOC)Cc1c(F)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C22H33FN4O3/c1-30-13-12-26-9-6-17(7-10-26)15-25-21(28)14-20-22(29)24-8-11-27(20)16-18-4-2-3-5-19(18)23/h2-5,17,20H,6-16H2,1H3,(H,24,29)(H,25,28)
• InChIKey: LPQRHDCUHUBDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• Synonyms: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0161529
• LogD (pH = 7.4): -1.0029355
• Log P: 0.5646535
• Molar Refractivity: 114.2124 cm^3
• Polarizability: 44.179478 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -0.98
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8