1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2-(2-methoxyethyl)piperidine

• ChemBase ID: 590799
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(n(c(cn1)CN1C(CCOC)CCCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: COCCC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H33N3O3S/c1-3-29(26,27)22-23-17-21(25(22)15-12-19-9-5-4-6-10-19)18-24-14-8-7-11-20(24)13-16-28-2/h4-6,9-10,17,20H,3,7-8,11-16,18H2,1-2H3
• InChIKey: USOJSVWSXQDJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793058
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.139915
• LogD (pH = 7.4): 2.8837
• Log P: 2.9096572
• Molar Refractivity: 117.5609 cm^3
• Polarizability: 46.1623 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.6
• LOG S: -2.21
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8