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

• ChemBase ID: 518232
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: c1(n(c(cn1)CN1C(c2ncccc2)CCCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H28N4O3S/c1-3-27(24,25)19-21-14-16(23(19)12-13-26-2)15-22-11-7-5-9-18(22)17-8-4-6-10-20-17/h4,6,8,10,14,18H,3,5,7,9,11-13,15H2,1-2H3
• InChIKey: ASQFGUFJTWLPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792173
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5345477
• LogD (pH = 7.4): 1.576463
• Log P: 1.5770249
• Molar Refractivity: 105.3365 cm^3
• Polarizability: 41.670467 Å^3
• Polar Surface Area: 77.32 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: 1.35
• LOG S: -0.78
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6