1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]-3-methoxypiperidine

• ChemBase ID: 495631
• Molecular Formular: C19H33N3O3S
• Molecular Mass: 383.54862
• Monoisotopic Mass: 383.22426293
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1CC(OC)CCC1)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCCC(C1)OC
• InChI: InChI=1S/C19H33N3O3S/c1-3-4-11-22-17(13-21-10-6-9-18(14-21)25-2)12-20-19(22)26(23,24)15-16-7-5-8-16/h12,16,18H,3-11,13-15H2,1-2H3
• InChIKey: HLBBYXVQDLHJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]-3-methoxypiperidine
• IUPAC Traditional name: 1-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]-3-methoxypiperidine
• Synonyms: 1-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-methoxypiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3518453
• LogD (pH = 7.4): 2.580379
• Log P: 2.5842314
• Molar Refractivity: 104.3949 cm^3
• Polarizability: 41.453125 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: 3.25
• LOG S: -1.64
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6