3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}-4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-2-one

• ChemBase ID: 465512
• Molecular Formular: C24H35N3O5
• Molecular Mass: 445.5518
• Monoisotopic Mass: 445.25767124
• SMILES: C(C(=O)N1CCC(CC1)OCCOC)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C24H35N3O5/c1-30-16-17-32-20-9-13-27(14-10-20)23(28)18-21-24(29)25-11-15-26(21)12-5-7-19-6-3-4-8-22(19)31-2/h3-8,20-21H,9-18H2,1-2H3,(H,25,29)/b7-5+
• InChIKey: MQMPXGCRKUSVMD-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897195
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.109206885
• LogD (pH = 7.4): 0.56137496
• Log P: 0.5716512
• Molar Refractivity: 123.8809 cm^3
• Polarizability: 47.8714 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.28
• LOG S: -1.94
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 8