N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 354252
• Molecular Formular: C23H33N3O4
• Molecular Mass: 415.52582
• Monoisotopic Mass: 415.24710655
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C23H33N3O4/c1-29-20-9-8-18(14-21(20)30-2)16-26-13-12-25-23(28)19(26)15-22(27)24-11-10-17-6-4-3-5-7-17/h6,8-9,14,19H,3-5,7,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: QCGGILLZGFLYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2353241
• LogD (pH = 7.4): 1.729579
• Log P: 1.7414963
• Molar Refractivity: 116.8828 cm^3
• Polarizability: 45.235226 Å^3
• Polar Surface Area: 79.9 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: 3.25
• LOG S: -2.26
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7