2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide

• ChemBase ID: 761305
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C20H29N3O4/c1-26-14-6-10-21-19(24)15-17-20(25)22-11-13-23(17)12-5-8-16-7-3-4-9-18(16)27-2/h3-5,7-9,17H,6,10-15H2,1-2H3,(H,21,24)(H,22,25)/b8-5+
• InChIKey: ASBRDTCYQJERKI-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-(3-methoxypropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.010119663
• LogD (pH = 7.4): 0.43667024
• Log P: 0.44674882
• Molar Refractivity: 105.3741 cm^3
• Polarizability: 40.53449 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -1.57
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8