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

• ChemBase ID: 754452
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)C=C(C)C
• Canonical SMILES: CC(=CC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H26N2O/c1-13(2)10-18(21)20-9-5-6-17(12-20)19-16-8-7-14(3)15(4)11-16/h7-8,10-11,17,19H,5-6,9,12H2,1-4H3
• InChIKey: VFPQTHWJZXTJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-methylbut-2-en-1-one
• Synonyms: N-(3,4-dimethylphenyl)-1-(3-methyl-2-butenoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4372568
• LogD (pH = 7.4): 3.5683029
• Log P: 3.5702593
• Molar Refractivity: 90.4389 cm^3
• Polarizability: 33.664566 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.29
• LOG S: -5.46
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3