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

• ChemBase ID: 767935
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCCC1CCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCCCC1CCCC1
• InChI: InChI=1S/C24H35N3O3/c1-30-22-13-5-4-11-20(22)12-7-16-27-17-15-26-24(29)21(27)18-23(28)25-14-6-10-19-8-2-3-9-19/h4-5,7,11-13,19,21H,2-3,6,8-10,14-18H2,1H3,(H,25,28)(H,26,29)/b12-7+
• InChIKey: ZESOHDKSVQBFPR-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4577944
• LogD (pH = 7.4): 2.9045846
• Log P: 2.9146628
• Molar Refractivity: 119.8882 cm^3
• Polarizability: 46.471375 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.68
• LOG S: -3.51
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9