N-(2-ethyl-6-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase ID: 832998
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: C(=O)(Nc1c(cccc1CC)C)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CCc1cccc(c1NC(=O)N1CCN(CC1)CC1CCCN(C1)C)C
• InChI: InChI=1S/C21H34N4O/c1-4-19-9-5-7-17(2)20(19)22-21(26)25-13-11-24(12-14-25)16-18-8-6-10-23(3)15-18/h5,7,9,18H,4,6,8,10-16H2,1-3H3,(H,22,26)
• InChIKey: JGEOYXUGSWPDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-6-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-ethyl-6-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide
• Synonyms: N-(2-ethyl-6-methylphenyl)-4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1513565
• LogD (pH = 7.4): 1.0766827
• Log P: 3.1722574
• Molar Refractivity: 110.2949 cm^3
• Polarizability: 41.733627 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.44
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4