1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase ID: 472724
• Molecular Formular: C19H33N3O5S
• Molecular Mass: 415.54742
• Monoisotopic Mass: 415.21409217
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)OCCOC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCC(CC1)OCCOC
• InChI: InChI=1S/C19H33N3O5S/c1-25-10-9-22-17(13-20-19(22)28(23,24)15-16-3-4-16)14-21-7-5-18(6-8-21)27-12-11-26-2/h13,16,18H,3-12,14-15H2,1-2H3
• InChIKey: XLHWOHCDJJJSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine
• IUPAC Traditional name: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• Synonyms: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.013025463
• LogD (pH = 7.4): 0.25954664
• Log P: 0.26440987
• Molar Refractivity: 108.2281 cm^3
• Polarizability: 42.88891 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.08
• LOG S: -0.21
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 10