2-(1H-imidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 591494
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)Cn2cncc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cn1cncc1
• InChI: InChI=1S/C16H20N4O2/c21-16(11-19-8-6-18-13-19)20-7-2-4-15(10-20)22-12-14-3-1-5-17-9-14/h1,3,5-6,8-9,13,15H,2,4,7,10-12H2
• InChIKey: FCAJIYRODPSNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-({[1-(1H-imidazol-1-ylacetyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4617242
• LogD (pH = 7.4): 0.06203225
• Log P: 0.122234404
• Molar Refractivity: 82.3201 cm^3
• Polarizability: 31.748281 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.11
• LOG S: -1.5
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5