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

• ChemBase ID: 557880
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NC1CCCCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-29-21-13-7-6-9-18(21)10-8-15-26-16-14-24-23(28)20(26)17-22(27)25-19-11-4-2-3-5-12-19/h6-10,13,19-20H,2-5,11-12,14-17H2,1H3,(H,24,28)(H,25,27)/b10-8+
• InChIKey: GHVFHKXARCHJNP-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2560222
• LogD (pH = 7.4): 2.6687233
• Log P: 2.6776037
• Molar Refractivity: 115.0804 cm^3
• Polarizability: 44.629524 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: 4.12
• LOG S: -3.02
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6