3-cyano-5-fluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 497677
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: C(=O)(N(Cc1cnccc1)C(CO)CC)c1cc(C#N)cc(c1)F
• Canonical SMILES: CCC(N(C(=O)c1cc(F)cc(c1)C#N)Cc1cccnc1)CO
• InChI: InChI=1S/C18H18FN3O2/c1-2-17(12-23)22(11-13-4-3-5-21-10-13)18(24)15-6-14(9-20)7-16(19)8-15/h3-8,10,17,23H,2,11-12H2,1H3
• InChIKey: LIVGVNHSZHFMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-5-fluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-cyano-5-fluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 3-cyano-5-fluoro-N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 33.197025 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.093755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9535812
• LogD (pH = 7.4): 2.0248232
• Log P: 2.0258324
• Molar Refractivity: 88.5586 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -1.79