1-{4-[3-({[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 833914
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC/C(=C/c2ccccc2)/C)cccn1
• Canonical SMILES: C/C(=C\c1ccccc1)/CNCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H28N4O/c1-18(15-20-7-4-3-5-8-20)16-23-17-21-9-6-10-24-22(21)26-13-11-25(12-14-26)19(2)27/h3-10,15,23H,11-14,16-17H2,1-2H3/b18-15+
• InChIKey: SWFQRQBZKAEGAK-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[(2E)-2-methyl-3-phenylprop-2-en-1-yl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: (2E)-N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-2-methyl-3-phenyl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20898375
• LogD (pH = 7.4): 1.4851687
• Log P: 2.6681876
• Molar Refractivity: 111.4257 cm^3
• Polarizability: 42.272923 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -3.07
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6