3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 740927
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C(=O)(CC1C(=O)NCCN1CCc1ccccc1)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-3-12-24(13-4-2)14-8-16-27(24)22(28)19-21-23(29)25-15-18-26(21)17-11-20-9-6-5-7-10-20/h3-7,9-10,21H,1-2,8,11-19H2,(H,25,29)
• InChIKey: SKMHLKJZLFJDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(2-phenylethyl)piperazin-2-one
• Synonyms: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(2-phenylethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.53996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6680622
• LogD (pH = 7.4): 2.8384366
• Log P: 2.9230127
• Molar Refractivity: 117.2713 cm^3
• Polarizability: 45.41018 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -1.99
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 9