3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-2-one

• ChemBase ID: 540877
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(C(=O)N1CCCCCC1)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C22H31N3O3/c1-28-20-11-5-4-9-18(20)10-8-15-24-16-12-23-22(27)19(24)17-21(26)25-13-6-2-3-7-14-25/h4-5,8-11,19H,2-3,6-7,12-17H2,1H3,(H,23,27)/b10-8+
• InChIKey: UEFZOADXMQUEET-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-2-one
• Synonyms: 3-[2-(1-azepanyl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.098218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4899313
• LogD (pH = 7.4): 1.9421002
• Log P: 1.9523754
• Molar Refractivity: 111.1049 cm^3
• Polarizability: 42.788074 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -1.78
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5