4-({2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 856846
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C1(C(C1C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H30N4O/c1-21(2)18(22(21,3)4)20(27)25-12-7-17(8-13-25)19-24-11-14-26(19)15-16-5-9-23-10-6-16/h5-6,9-11,14,17-18H,7-8,12-13,15H2,1-4H3
• InChIKey: UTRLSSYTXUCQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-({2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 4-[(2-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4460853
• LogD (pH = 7.4): 2.3424788
• Log P: 2.375766
• Molar Refractivity: 106.25 cm^3
• Polarizability: 41.28676 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -2.78
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4