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

• ChemBase ID: 433007
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C(C(=O)N1CCC(CC1)C)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H31N3O3/c1-17-9-13-25(14-10-17)21(26)16-19-22(27)23-11-15-24(19)12-5-7-18-6-3-4-8-20(18)28-2/h3-8,17,19H,9-16H2,1-2H3,(H,23,27)/b7-5+
• InChIKey: OHKZPTYAOHJXTB-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.0525 cm^3
• Polarizability: 42.788074 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.098218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3323818
• LogD (pH = 7.4): 1.7845507
• Log P: 1.7948259

供应商提供(Chembridge)

• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -2.0