1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-4-propylpiperazine

• ChemBase ID: 726555
• Molecular Formular: C19H36N4O3S
• Molecular Mass: 400.57914
• Monoisotopic Mass: 400.25081203
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1CCN(CC1)CCC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCN(CC1)CCC
• InChI: InChI=1S/C19H36N4O3S/c1-5-7-21-8-10-22(11-9-21)16-18-15-20-19(23(18)12-13-26-4)27(24,25)14-6-17(2)3/h15,17H,5-14,16H2,1-4H3
• InChIKey: VAESTHTWPGUIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3594715
• LogD (pH = 7.4): 1.7497739
• Log P: 1.90699
• Molar Refractivity: 110.512 cm^3
• Polarizability: 43.705013 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.88
• LOG S: -0.04
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7