1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase ID: 669379
• Molecular Formular: C19H29N5O3S
• Molecular Mass: 407.53026
• Monoisotopic Mass: 407.19911081
• SMILES: c1(n(c(cn1)CN1CCN(c2nc(ccc2)C)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C19H29N5O3S/c1-4-28(25,26)19-20-14-17(24(19)12-13-27-3)15-22-8-10-23(11-9-22)18-7-5-6-16(2)21-18/h5-7,14H,4,8-13,15H2,1-3H3
• InChIKey: GPWZHQYLGVGRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• Synonyms: 1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792173
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.19384968
• LogD (pH = 7.4): 1.1276767
• Log P: 1.172825
• Molar Refractivity: 110.8124 cm^3
• Polarizability: 42.749725 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.78
• LOG S: -1.73
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6