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

• ChemBase ID: 620302
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C20H29N3O3S/c1-26-18-9-4-3-7-16(18)8-5-12-23-13-11-22-20(25)17(23)15-19(24)21-10-6-14-27-2/h3-5,7-9,17H,6,10-15H2,1-2H3,(H,21,24)(H,22,25)/b8-5+
• InChIKey: KRSFSMBIPKYXLQ-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-(methylsulfanyl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-[3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9851326
• LogD (pH = 7.4): 1.4319227
• Log P: 1.4420009
• Molar Refractivity: 111.3025 cm^3
• Polarizability: 42.89518 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -2.64
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8