N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-phenylbutanamide

• ChemBase ID: 697447
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)CCCc2ccccc2)cccn1
• Canonical SMILES: O=C(CCCc1ccccc1)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H28N4O2/c1-18(27)25-13-15-26(16-14-25)22-20(10-6-12-23-22)17-24-21(28)11-5-9-19-7-3-2-4-8-19/h2-4,6-8,10,12H,5,9,11,13-17H2,1H3,(H,24,28)
• InChIKey: FPOJYHDCJUHFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-phenylbutanamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-phenylbutanamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5203942
• LogD (pH = 7.4): 2.177163
• Log P: 2.2001808
• Molar Refractivity: 110.8056 cm^3
• Polarizability: 42.103786 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -3.92
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7