1-{[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}-3-propoxypiperidine

• ChemBase ID: 338041
• Molecular Formular: C20H37N3O3S
• Molecular Mass: 399.59108
• Monoisotopic Mass: 399.25556306
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(OCCC)CCC1)CCC(C)C
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cnc(n1CCC(C)C)S(=O)(=O)C(C)C
• InChI: InChI=1S/C20H37N3O3S/c1-6-12-26-19-8-7-10-22(15-19)14-18-13-21-20(27(24,25)17(4)5)23(18)11-9-16(2)3/h13,16-17,19H,6-12,14-15H2,1-5H3
• InChIKey: RYZBRPOTXKQPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1876652
• LogD (pH = 7.4): 3.4464712
• Log P: 3.4510071
• Molar Refractivity: 110.7575 cm^3
• Polarizability: 44.015503 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: 4.01
• LOG S: -1.64
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6