3-benzoyl-1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase ID: 359269
• Molecular Formular: C21H29N3O3S
• Molecular Mass: 403.53826
• Monoisotopic Mass: 403.1929628
• SMILES: c1(n(c(cn1)CN1CC(C(=O)c2ccccc2)CCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCCC(C1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O3S/c1-16(2)13-24-19(12-22-21(24)28(3,26)27)15-23-11-7-10-18(14-23)20(25)17-8-5-4-6-9-17/h4-6,8-9,12,16,18H,7,10-11,13-15H2,1-3H3
• InChIKey: DHMLXKRVBRMVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-benzoyl-1-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine
• Synonyms: (1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.493326
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5219526
• LogD (pH = 7.4): 2.6893563
• Log P: 2.6919687
• Molar Refractivity: 111.5958 cm^3
• Polarizability: 43.76052 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -1.8
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 5