1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-phenylprop-2-yn-1-one

• ChemBase ID: 692608
• Molecular Formular: C22H24N2O
• Molecular Mass: 332.43876
• Monoisotopic Mass: 332.1888634
• SMILES: C(#Cc1ccccc1)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)C#Cc1ccccc1
• InChI: InChI=1S/C22H24N2O/c1-17-10-12-20(15-18(17)2)23-21-9-6-14-24(16-21)22(25)13-11-19-7-4-3-5-8-19/h3-5,7-8,10,12,15,21,23H,6,9,14,16H2,1-2H3
• InChIKey: LDTVVHINXIKGOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• Synonyms: N-(3,4-dimethylphenyl)-1-(3-phenyl-2-propynoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.432825
• LogD (pH = 7.4): 4.5576696
• Log P: 4.55952
• Molar Refractivity: 101.6403 cm^3
• Polarizability: 38.71914 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.51
• LOG S: -6.6
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4