N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase ID: 580962
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1(Cc2cc(c(cc2)C)C)CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N2O/c1-15(2)10-20(23)21-12-19-6-5-9-22(14-19)13-18-8-7-16(3)17(4)11-18/h7-8,10-11,19H,5-6,9,12-14H2,1-4H3,(H,21,23)
• InChIKey: ZQTVJNKCFJBLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC Traditional name: N-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• Synonyms: N-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.187408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6316402
• LogD (pH = 7.4): 2.1977694
• Log P: 3.8599565
• Molar Refractivity: 98.8311 cm^3
• Polarizability: 37.7491 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -4.54
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5