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

• ChemBase ID: 489352
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)C2CCCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)C1CCCCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(19-6-3-1-2-4-7-19)26-14-5-8-20(17-26)21-24-13-15-25(21)16-18-9-11-23-12-10-18/h9-13,15,19-20H,1-8,14,16-17H2
• InChIKey: VAUKDUSPAXMMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1-cycloheptanecarbonylpiperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[2-(1-cycloheptanecarbonylpiperidin-3-yl)imidazol-1-yl]methyl}pyridine
• Synonyms: 4-({2-[1-(cycloheptylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2201543
• LogD (pH = 7.4): 3.1041348
• Log P: 3.1358159
• Molar Refractivity: 106.4526 cm^3
• Polarizability: 41.286667 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: 2.83
• LOG S: -2.99
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4