N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 836911
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC)C
• InChI: InChI=1S/C23H30N4O3/c1-4-17-8-9-19(25-14-17)16-26(2)22(28)13-21-23(29)24-10-11-27(21)15-18-6-5-7-20(12-18)30-3/h5-9,12,14,21H,4,10-11,13,15-16H2,1-3H3,(H,24,29)
• InChIKey: IVISLPSMGNPOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-[(5-ethyl-2-pyridinyl)methyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.871423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77881384
• LogD (pH = 7.4): 1.5667086
• Log P: 1.5937877
• Molar Refractivity: 115.619 cm^3
• Polarizability: 44.931236 Å^3
• Polar Surface Area: 74.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -1.1
• Polar Surface Area: 74.77 Å^2