1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-3-phenylpiperidine

• ChemBase ID: 366673
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: c1(n(c(cn1)CN1CC(c2ccccc2)CCC1)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H31N3O2S/c1-3-5-14-24-20(15-22-21(24)27(25,26)4-2)17-23-13-9-12-19(16-23)18-10-7-6-8-11-18/h6-8,10-11,15,19H,3-5,9,12-14,16-17H2,1-2H3
• InChIKey: RWEGYEDNBWWIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-3-phenylpiperidine
• IUPAC Traditional name: 1-{[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-3-phenylpiperidine
• Synonyms: 1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793205
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7083907
• LogD (pH = 7.4): 3.60632
• Log P: 3.6464474
• Molar Refractivity: 111.0544 cm^3
• Polarizability: 43.626217 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.44
• LOG S: -3.14
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5