N-[2-(1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide

• ChemBase ID: 484265
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)C(CCNC(=O)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)N1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C22H34N4O2/c1-18(27)23-11-10-21-5-3-4-12-26(21)22(28)20-8-6-19(7-9-20)17-25-15-13-24(2)14-16-25/h6-9,21H,3-5,10-17H2,1-2H3,(H,23,27)
• InChIKey: BMNNBAXMSHUVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}piperidin-2-yl)ethyl]acetamide
• Synonyms: N-[2-(1-{4-[(4-methyl-1-piperazinyl)methyl]benzoyl}-2-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.667604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6676432
• LogD (pH = 7.4): 0.10458889
• Log P: 1.0517104
• Molar Refractivity: 113.5938 cm^3
• Polarizability: 43.58243 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.87
• LOG S: -2.58
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6