2-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylphenyl)acetamide

• ChemBase ID: 836006
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NC1CCN(C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)NC(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-15(2)14-19(25)24-12-10-17(11-13-24)22-21(26)20(23(4)5)18-9-7-6-8-16(18)3/h6-9,15,17,20H,10-14H2,1-5H3,(H,22,26)
• InChIKey: XLGXBGRVCAYNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(2-methylphenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-[1-(3-methylbutanoyl)-4-piperidinyl]-2-(2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.622039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32168195
• LogD (pH = 7.4): 1.9174907
• Log P: 2.220561
• Molar Refractivity: 105.6895 cm^3
• Polarizability: 41.086136 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.27
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6