N-methyl-3-[methyl({[4-(pyridin-2-yl)phenyl]methyl})amino]butanamide

• ChemBase ID: 680514
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: C(C(=O)NC)C(N(Cc1ccc(c2ncccc2)cc1)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)c1ccccn1)C)C
• InChI: InChI=1S/C18H23N3O/c1-14(12-18(22)19-2)21(3)13-15-7-9-16(10-8-15)17-6-4-5-11-20-17/h4-11,14H,12-13H2,1-3H3,(H,19,22)
• InChIKey: DEJKEIDIVKKSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[methyl({[4-(pyridin-2-yl)phenyl]methyl})amino]butanamide
• IUPAC Traditional name: N-methyl-3-[methyl({[4-(pyridin-2-yl)phenyl]methyl})amino]butanamide
• Synonyms: N-methyl-3-[methyl(4-pyridin-2-ylbenzyl)amino]butanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.36
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.33

JChem

• Molar Refractivity: 89.1297 cm^3
• Polarizability: 36.06105 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.364151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9798039
• LogD (pH = 7.4): 0.60504425
• Log P: 2.2783504