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

• ChemBase ID: 710180
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-20(13-18-3-1-7-23-14-18)25-11-2-4-19(16-25)21-24-10-12-26(21)15-17-5-8-22-9-6-17/h1,3,5-10,12,14,19H,2,4,11,13,15-16H2
• InChIKey: PPLBNXMACCVGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19771905
• LogD (pH = 7.4): 1.1615844
• Log P: 1.1944124
• Molar Refractivity: 103.2144 cm^3
• Polarizability: 39.658386 Å^3
• Polar Surface Area: 63.91 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: 0.42
• LOG S: -0.89
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5