2-[1-(2,2-dimethylpent-4-en-1-yl)piperidin-4-yl]-N-methylacetamide

• ChemBase ID: 481107
• Molecular Formular: C15H28N2O
• Molecular Mass: 252.39562
• Monoisotopic Mass: 252.22016353
• SMILES: N1(CC(CC=C)(C)C)CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CC(CC=C)(C)C
• InChI: InChI=1S/C15H28N2O/c1-5-8-15(2,3)12-17-9-6-13(7-10-17)11-14(18)16-4/h5,13H,1,6-12H2,2-4H3,(H,16,18)
• InChIKey: BPPRGUYWVITZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpent-4-en-1-yl)piperidin-4-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[1-(2,2-dimethylpent-4-en-1-yl)piperidin-4-yl]-N-methylacetamide
• Synonyms: 2-[1-(2,2-dimethylpent-4-en-1-yl)piperidin-4-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.434568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3493539
• LogD (pH = 7.4): -0.21814433
• Log P: 2.0760684
• Molar Refractivity: 77.0524 cm^3
• Polarizability: 30.13216 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.25
• LOG S: -2.96
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6