ethyl 2-(1-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 549242
• Molecular Formular: C22H31N3O4S
• Molecular Mass: 433.56424
• Monoisotopic Mass: 433.20352749
• SMILES: c1(n(c(cn1)CN1C(CC(=O)OCC)CCCC1)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C22H31N3O4S/c1-3-29-21(26)14-19-12-8-9-13-24(19)17-20-15-23-22(30(27,28)4-2)25(20)16-18-10-6-5-7-11-18/h5-7,10-11,15,19H,3-4,8-9,12-14,16-17H2,1-2H3
• InChIKey: OBHNVAYYZSCNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4931803
• LogD (pH = 7.4): 2.8194628
• Log P: 2.8257098
• Molar Refractivity: 117.1987 cm^3
• Polarizability: 46.324306 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.86
• LOG S: -3.22
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 7