4-(4-chlorophenyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]butanamide

• ChemBase ID: 328284
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: n1c(cc(cc1C)CNC(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(NCc1cc(C)nc(c1)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O/c1-13-10-16(11-14(2)21-13)12-20-18(22)5-3-4-15-6-8-17(19)9-7-15/h6-11H,3-5,12H2,1-2H3,(H,20,22)
• InChIKey: AVVGGQQYTWUTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[(2,6-dimethylpyridin-4-yl)methyl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[(2,6-dimethyl-4-pyridinyl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3318758
• LogD (pH = 7.4): 3.2439935
• Log P: 3.2904506
• Molar Refractivity: 89.73 cm^3
• Polarizability: 34.824436 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.39
• LOG S: -3.11
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6