2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase ID: 576242
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCCN1CCCCC1=O
• InChI: InChI=1S/C18H30N4O3/c1-14(2)6-10-21-11-8-20-18(25)15(21)13-16(23)19-7-12-22-9-4-3-5-17(22)24/h6,15H,3-5,7-13H2,1-2H3,(H,19,23)(H,20,25)
• InChIKey: MIPHYZTUGQXQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• Synonyms: 2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5459082
• LogD (pH = 7.4): -0.521398
• Log P: -0.46459636
• Molar Refractivity: 96.9756 cm^3
• Polarizability: 37.358223 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -0.51
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7