N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 830958
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(22-11-9-16-6-2-1-3-7-16)14-18-20(26)23-12-13-24(18)15-17-8-4-5-10-21-17/h4-6,8,10,18H,1-3,7,9,11-15H2,(H,22,25)(H,23,26)
• InChIKey: VARYIPFTQHEBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.908072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7345545
• LogD (pH = 7.4): 0.9177237
• Log P: 0.9206384
• Molar Refractivity: 101.2773 cm^3
• Polarizability: 39.295288 Å^3
• Polar Surface Area: 74.33 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: 2.1
• LOG S: -2.08
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7