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

• ChemBase ID: 494451
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C(C(=O)N1CCC(CC1)O)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C21H29N3O4/c1-28-19-7-3-2-5-16(19)6-4-11-23-14-10-22-21(27)18(23)15-20(26)24-12-8-17(25)9-13-24/h2-7,17-18,25H,8-15H2,1H3,(H,22,27)/b6-4+
• InChIKey: IHZUQGFSWOYTOV-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.944416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.486944
• LogD (pH = 7.4): -0.034775633
• Log P: -0.02449975
• Molar Refractivity: 108.0862 cm^3
• Polarizability: 41.577606 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -1.27
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5