N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 511515
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(Cl)cc1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN4O2/c21-16-6-4-15(5-7-16)8-10-23-19(26)13-18-20(27)24-11-12-25(18)14-17-3-1-2-9-22-17/h1-7,9,18H,8,10-14H2,(H,23,26)(H,24,27)
• InChIKey: KVQGHDNSDJHTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2764148
• LogD (pH = 7.4): 1.4595839
• Log P: 1.4624987
• Molar Refractivity: 104.1767 cm^3
• Polarizability: 40.682434 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -2.53
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7