3-(1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 564562
• Molecular Formular: C24H30N4O2S
• Molecular Mass: 438.5856
• Monoisotopic Mass: 438.20894722
• SMILES: c1(n(c(cn1)CN1C(c2cnccc2)CCCC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C24H30N4O2S/c1-2-31(29,30)24-26-18-22(28(24)16-13-20-9-4-3-5-10-20)19-27-15-7-6-12-23(27)21-11-8-14-25-17-21/h3-5,8-11,14,17-18,23H,2,6-7,12-13,15-16,19H2,1H3
• InChIKey: NFMZEHWSAUYUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 19.793058
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.224045
• LogD (pH = 7.4): 3.4006877
• Log P: 3.4034736
• Molar Refractivity: 124.1077 cm^3
• Polarizability: 48.6363 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 3.66
• LOG S: -3.2