3-cyclopentaneamido-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

• ChemBase ID: 513896
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N(Cc1ncccc1C)C)c1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)N(Cc1ncccc1C)C
• InChI: InChI=1S/C21H25N3O2/c1-15-7-6-12-22-19(15)14-24(2)21(26)17-10-5-11-18(13-17)23-20(25)16-8-3-4-9-16/h5-7,10-13,16H,3-4,8-9,14H2,1-2H3,(H,23,25)
• InChIKey: BXXSPCLZZQMDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentaneamido-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-cyclopentaneamido-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide
• Synonyms: 3-[(cyclopentylcarbonyl)amino]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2225313
• LogD (pH = 7.4): 3.2788053
• Log P: 3.279576
• Molar Refractivity: 103.3687 cm^3
• Polarizability: 38.815628 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -2.77
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5