3-(methoxymethyl)-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine

• ChemBase ID: 577232
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(COC)CCC1)CCc1ccccc1
• Canonical SMILES: COCC1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C22H33N3O3S/c1-18(2)29(26,27)22-23-14-21(16-24-12-7-10-20(15-24)17-28-3)25(22)13-11-19-8-5-4-6-9-19/h4-6,8-9,14,18,20H,7,10-13,15-17H2,1-3H3
• InChIKey: KVJNXPHJDSGDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-(methoxymethyl)-1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidine
• Synonyms: 1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4114075
• LogD (pH = 7.4): 3.0022793
• Log P: 3.0186477
• Molar Refractivity: 117.3703 cm^3
• Polarizability: 46.162235 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.81
• LOG S: -2.42
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7