3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase ID: 676335
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C(=O)(CC1N(Cc2cnccc2)CCNC1=O)N1C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C23H32N4O2/c1-3-9-23(10-4-2)11-5-6-14-27(23)21(28)16-20-22(29)25-13-15-26(20)18-19-8-7-12-24-17-19/h3-4,7-8,12,17,20H,1-2,5-6,9-11,13-16,18H2,(H,25,29)
• InChIKey: BFSYRYBJZBEDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• Synonyms: 3-[2-(2,2-diallyl-1-piperidinyl)-2-oxoethyl]-4-(3-pyridinylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3760582
• LogD (pH = 7.4): 1.8502146
• Log P: 1.8612478
• Molar Refractivity: 114.9604 cm^3
• Polarizability: 44.577938 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -1.08
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8