N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase ID: 404959
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: C(c1cc(c(cc1)C)C)(NC(=O)CC1CCN(CC1)CC)c1cnccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C23H31N3O/c1-4-26-12-9-19(10-13-26)15-22(27)25-23(21-6-5-11-24-16-21)20-8-7-17(2)18(3)14-20/h5-8,11,14,16,19,23H,4,9-10,12-13,15H2,1-3H3,(H,25,27)
• InChIKey: LSAQSCBALDHVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• Synonyms: N-[(3,4-dimethylphenyl)(3-pyridinyl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.511553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2547826
• LogD (pH = 7.4): 1.88827
• Log P: 3.5433066
• Molar Refractivity: 111.2335 cm^3
• Polarizability: 42.99032 Å^3
• Polar Surface Area: 45.23 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: 3.31
• LOG S: -3.39
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6