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

• ChemBase ID: 558021
• Molecular Formular: C21H38N4O2
• Molecular Mass: 378.55202
• Monoisotopic Mass: 378.29947648
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCC1=O)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H38N4O2/c1-3-23(21(27)17-25-11-5-4-6-20(25)26)16-18-7-14-24(15-8-18)19-9-12-22(2)13-10-19/h18-19H,3-17H2,1-2H3
• InChIKey: DMTOMQQMFNFHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC Traditional name: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(2-oxopiperidin-1-yl)acetamide
• Synonyms: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-(2-oxo-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.47932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.0067167
• LogD (pH = 7.4): -2.680277
• Log P: 0.07804921
• Molar Refractivity: 109.9246 cm^3
• Polarizability: 42.69072 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: 0.15
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 5