1-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-3-phenylpiperidine

• ChemBase ID: 675953
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: c1(n(c(cn1)CN1CC(c2ccccc2)CCC1)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2S/c1-2-30(28,29)24-25-16-23(27(24)17-20-10-5-3-6-11-20)19-26-15-9-14-22(18-26)21-12-7-4-8-13-21/h3-8,10-13,16,22H,2,9,14-15,17-19H2,1H3
• InChIKey: DMEFKVRBBLBSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0919511
• LogD (pH = 7.4): 4.0051622
• Log P: 4.0470214
• Molar Refractivity: 121.7934 cm^3
• Polarizability: 47.700752 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.62
• LOG S: -3.66
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6