N-cyclohexyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 518195
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NC1CCCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NC1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c1-28-20-12-6-5-8-17(20)9-7-14-25-15-13-23-22(27)19(25)16-21(26)24-18-10-3-2-4-11-18/h5-9,12,18-19H,2-4,10-11,13-16H2,1H3,(H,23,27)(H,24,26)/b9-7+
• InChIKey: XEAJCHLKAJNDQE-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclohexyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclohexyl-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8114536
• LogD (pH = 7.4): 2.2241545
• Log P: 2.233035
• Molar Refractivity: 110.4794 cm^3
• Polarizability: 42.788074 Å^3
• Polar Surface Area: 70.67 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: 3.56
• LOG S: -2.71
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6