2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide

• ChemBase ID: 731587
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: C(C(=O)N(C1CCOCC1)C)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C22H31N3O4/c1-24(18-9-14-29-15-10-18)21(26)16-19-22(27)23-11-13-25(19)12-5-7-17-6-3-4-8-20(17)28-2/h3-8,18-19H,9-16H2,1-2H3,(H,23,27)/b7-5+
• InChIKey: GYVGQRJNOBEGEQ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.015206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15618256
• LogD (pH = 7.4): 0.6083512
• Log P: 0.6186268
• Molar Refractivity: 112.8374 cm^3
• Polarizability: 43.487812 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -1.28
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6