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

• ChemBase ID: 510142
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)CCC2CCCCC2)cccn1
• Canonical SMILES: O=C(CCC1CCCCC1)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H32N4O2/c1-17(26)24-12-14-25(15-13-24)21-19(8-5-11-22-21)16-23-20(27)10-9-18-6-3-2-4-7-18/h5,8,11,18H,2-4,6-7,9-10,12-16H2,1H3,(H,23,27)
• InChIKey: BPJBMTJATVNFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5435895
• LogD (pH = 7.4): 2.2003582
• Log P: 2.223376
• Molar Refractivity: 107.26 cm^3
• Polarizability: 40.992184 Å^3
• Polar Surface Area: 65.54 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: 1.17
• LOG S: -3.83
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6