3-chloro-N-{[2-(diethylamino)pyridin-3-yl]methyl}benzamide

• ChemBase ID: 683685
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: c1(c(CNC(=O)c2cc(Cl)ccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C17H20ClN3O/c1-3-21(4-2)16-14(8-6-10-19-16)12-20-17(22)13-7-5-9-15(18)11-13/h5-11H,3-4,12H2,1-2H3,(H,20,22)
• InChIKey: SMPCOAXFQMBGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[2-(diethylamino)pyridin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-chloro-N-{[2-(diethylamino)pyridin-3-yl]methyl}benzamide
• Synonyms: 3-chloro-N-{[2-(diethylamino)-3-pyridinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.872717
• LogD (pH = 7.4): 3.5498097
• Log P: 3.5745249
• Molar Refractivity: 91.5329 cm^3
• Polarizability: 34.064144 Å^3
• Polar Surface Area: 45.23 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: 4.02
• LOG S: -4.75
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3