1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 672801
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: N1(C(=O)Cc2cnccc2)CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1cccnc1
• InChI: InChI=1S/C15H18N4O/c20-14(10-12-2-1-5-16-11-12)19-8-3-13(4-9-19)15-17-6-7-18-15/h1-2,5-7,11,13H,3-4,8-10H2,(H,17,18)
• InChIKey: CFXCMXIWBSZQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: 3-{2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5412617
• LogD (pH = 7.4): 0.26163435
• Log P: 0.30802807
• Molar Refractivity: 76.016 cm^3
• Polarizability: 29.2062 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.15
• LOG S: -1.05
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3