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

• ChemBase ID: 653463
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(OC)CCC1)CCc1ccccc1
• Canonical SMILES: COC1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H31N3O3S/c1-17(2)28(25,26)21-22-14-19(15-23-12-7-10-20(16-23)27-3)24(21)13-11-18-8-5-4-6-9-18/h4-6,8-9,14,17,20H,7,10-13,15-16H2,1-3H3
• InChIKey: KIIQKRNXRHNPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7331035
• LogD (pH = 7.4): 2.9698598
• Log P: 2.9738932
• Molar Refractivity: 112.4303 cm^3
• Polarizability: 44.321953 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.07
• LOG S: -1.58
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6