N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase ID: 424487
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)CN(C1CCNCC1)C)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C)CN(C1CCNCC1)C
• InChI: InChI=1S/C17H25N5O/c1-12(17-20-14-5-3-4-6-15(14)21-17)19-16(23)11-22(2)13-7-9-18-10-8-13/h3-6,12-13,18H,7-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: SHCJNQVQVLAXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• Synonyms: N~1~-[1-(1H-benzimidazol-2-yl)ethyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426031
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.0482173
• LogD (pH = 7.4): -2.3722026
• Log P: 0.1863068
• Molar Refractivity: 90.292 cm^3
• Polarizability: 36.603363 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.28
• LOG S: -2.59
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5