N-[(2-ethoxypyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 523287
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(NCc1c(nccc1)OCC)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H25N3O2/c1-2-25-20-18(9-5-11-22-20)14-23-19(24)16-7-3-6-15(12-16)17-8-4-10-21-13-17/h3,5-7,9,11-12,17,21H,2,4,8,10,13-14H2,1H3,(H,23,24)
• InChIKey: FMWBPZDVRIARJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[(2-ethoxypyridin-3-yl)methyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.057190884
• Log P: 2.5309758
• Molar Refractivity: 99.3581 cm^3
• Polarizability: 37.982384 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.85319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6857731

供应商提供(Chembridge)

• Log P: 2.91
• LOG S: -4.16
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2