1-{3-[benzyl(methyl)amino]piperidin-1-yl}but-2-yn-1-one

• ChemBase ID: 571748
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: N1(C(=O)C#CC)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C17H22N2O/c1-3-8-17(20)19-12-7-11-16(14-19)18(2)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7,11-14H2,1-2H3
• InChIKey: NFZKPDKLOYJVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}but-2-yn-1-one
• IUPAC Traditional name: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}but-2-yn-1-one
• Synonyms: N-benzyl-1-(2-butynoyl)-N-methyl-3-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.42
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 2.77

JChem

• Molar Refractivity: 82.7433 cm^3
• Polarizability: 31.504322 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1862882
• LogD (pH = 7.4): 1.5062902
• Log P: 2.8674915