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

• ChemBase ID: 769393
• Molecular Formular: C22H33N3O3S
• Molecular Mass: 419.58072
• Monoisotopic Mass: 419.22426293
• SMILES: c1(n(c(cn1)CN1CC(CCC1)CCCO)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCCC1CCCN(C1)Cc1cnc(n1CCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H33N3O3S/c1-2-29(27,28)22-23-16-21(25(22)14-12-19-8-4-3-5-9-19)18-24-13-6-10-20(17-24)11-7-15-26/h3-5,8-9,16,20,26H,2,6-7,10-15,17-18H2,1H3
• InChIKey: KGDJZIMRQKDHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.785257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9304223
• LogD (pH = 7.4): 2.6314347
• Log P: 2.6543374
• Molar Refractivity: 117.5841 cm^3
• Polarizability: 46.09002 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.98
• LOG S: -3.3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 9