N-(2,6-dimethylphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase ID: 842089
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N(C(=O)c1cc(CN2C(CCC2)C)ccc1)c1c(cccc1C)C
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H26N2O/c1-15-7-4-8-16(2)20(15)22-21(24)19-11-5-10-18(13-19)14-23-12-6-9-17(23)3/h4-5,7-8,10-11,13,17H,6,9,12,14H2,1-3H3,(H,22,24)
• InChIKey: YLSUUCBYRWCNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• Synonyms: N-(2,6-dimethylphenyl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.312025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8709756
• LogD (pH = 7.4): 3.5920055
• Log P: 4.8557425
• Molar Refractivity: 102.1764 cm^3
• Polarizability: 38.345318 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.33
• LOG S: -4.4
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4