1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase ID: 467597
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1ncc[nH]1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O/c1-21(11-14-4-2-6-18-10-14)13-16(23)22-9-3-5-15(12-22)17-19-7-8-20-17/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3,(H,19,20)
• InChIKey: CMUHEAGEDSVMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• Synonyms: 2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7679518
• LogD (pH = 7.4): 0.11783584
• Log P: 0.24556732
• Molar Refractivity: 89.1817 cm^3
• Polarizability: 34.41379 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -1.72
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5