2-(piperazin-1-yl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 739307
• Molecular Formular: C15H30N4O
• Molecular Mass: 282.4249
• Monoisotopic Mass: 282.2419616
• SMILES: N1(CCC(CNC(=O)CN2CCNCC2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CNC(=O)CN1CCNCC1)C
• InChI: InChI=1S/C15H30N4O/c1-13(2)19-7-3-14(4-8-19)11-17-15(20)12-18-9-5-16-6-10-18/h13-14,16H,3-12H2,1-2H3,(H,17,20)
• InChIKey: YTRWIHJUBJENNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: N-[(1-isopropylpiperidin-4-yl)methyl]-2-(piperazin-1-yl)acetamide
• Synonyms: N-[(1-isopropylpiperidin-4-yl)methyl]-2-piperazin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.047682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.632724
• LogD (pH = 7.4): -3.9677308
• Log P: -0.19025227
• Molar Refractivity: 82.9835 cm^3
• Polarizability: 32.688385 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.36
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 5