1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-propoxypiperidine

• ChemBase ID: 686219
• Molecular Formular: C17H31N3O4S
• Molecular Mass: 373.51074
• Monoisotopic Mass: 373.20352749
• SMILES: c1(n(c(cn1)CN1CC(OCCC)CCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cnc(n1CCOC)S(=O)(=O)CC
• InChI: InChI=1S/C17H31N3O4S/c1-4-10-24-16-7-6-8-19(14-16)13-15-12-18-17(25(21,22)5-2)20(15)9-11-23-3/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: IPLOSQLWQAMTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-propoxypiperidine
• IUPAC Traditional name: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-propoxypiperidine
• Synonyms: 1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792173
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.99610084
• LogD (pH = 7.4): 1.2205846
• Log P: 1.2243494
• Molar Refractivity: 99.043 cm^3
• Polarizability: 39.216312 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.51
• LOG S: -0.54
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6