N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 573114
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(NCc1c(cc(nc1)C)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1ncc(c(c1)C)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H25N3O/c1-14-9-15(2)22-12-19(14)13-23-20(24)17-6-3-5-16(10-17)18-7-4-8-21-11-18/h3,5-6,9-10,12,18,21H,4,7-8,11,13H2,1-2H3,(H,23,24)
• InChIKey: RJUZRYKGQKQQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6284093
• LogD (pH = 7.4): -0.1255216
• Log P: 2.382173
• Molar Refractivity: 97.4655 cm^3
• Polarizability: 37.1562 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -2.57
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4