3-(2-butoxyacetamido)-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase ID: 610130
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(c2c(NC(=O)COCCCC)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: CCCCOCC(=O)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-3-4-11-25-13-18(23)21-16-12-15(19(20)24)8-9-17(16)22-10-6-5-7-14(22)2/h8-9,12,14H,3-7,10-11,13H2,1-2H3,(H2,20,24)(H,21,23)
• InChIKey: GJYDDSYCYZMETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-butoxyacetamido)-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-(2-butoxyacetamido)-4-(2-methylpiperidin-1-yl)benzamide
• Synonyms: 3-[(butoxyacetyl)amino]-4-(2-methylpiperidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.445679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5853848
• LogD (pH = 7.4): 2.586343
• Log P: 2.586359
• Molar Refractivity: 101.3158 cm^3
• Polarizability: 37.565865 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.42
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8