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

• ChemBase ID: 624179
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: C(C(=O)N(C1CCCCC1)C)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O3/c1-25(19-11-4-3-5-12-19)22(27)17-20-23(28)24-14-16-26(20)15-8-10-18-9-6-7-13-21(18)29-2/h6-10,13,19-20H,3-5,11-12,14-17H2,1-2H3,(H,24,28)/b10-8+
• InChIKey: UQKWTAZDWXZHTH-CSKARUKUSA-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}-N-methylacetamide
• IUPAC Traditional name: N-cyclohexyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: N-cyclohexyl-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9942671
• LogD (pH = 7.4): 2.4464362
• Log P: 2.4567113
• Molar Refractivity: 115.3761 cm^3
• Polarizability: 44.629524 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.95
• LOG S: -2.39
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6