4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-N-(pyridin-3-yl)benzamide

• ChemBase ID: 415267
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(Nc1cnccc1)c1ccc(CN(C2CC(OCC2)(C)C)CC)cc1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-4-25(20-11-13-27-22(2,3)14-20)16-17-7-9-18(10-8-17)21(26)24-19-6-5-12-23-15-19/h5-10,12,15,20H,4,11,13-14,16H2,1-3H3,(H,24,26)
• InChIKey: SQFXJVIOTBWRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-N-(pyridin-3-yl)benzamide
• Synonyms: 4-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]methyl}-N-pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.654029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6308324
• LogD (pH = 7.4): 0.60581714
• Log P: 2.8040006
• Molar Refractivity: 110.2584 cm^3
• Polarizability: 41.94456 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.45
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6