N-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 688390
• Molecular Formular: C22H22ClN3O
• Molecular Mass: 379.88258
• Monoisotopic Mass: 379.14514002
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1cnccc1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)c1cc(C)nc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C22H22ClN3O/c1-16-12-20(13-17(2)25-16)22(27)26(15-19-4-3-10-24-14-19)11-9-18-5-7-21(23)8-6-18/h3-8,10,12-14H,9,11,15H2,1-2H3
• InChIKey: YELFXKDHPHPWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.296346
• LogD (pH = 7.4): 3.4382942
• Log P: 3.440286
• Molar Refractivity: 108.584 cm^3
• Polarizability: 41.46261 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.4
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 6