1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 644364
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCC(C(=O)N)CC1)CCc1ccccc1
• Canonical SMILES: CC(S(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C21H30N4O3S/c1-16(2)29(27,28)21-23-14-19(15-24-11-9-18(10-12-24)20(22)26)25(21)13-8-17-6-4-3-5-7-17/h3-7,14,16,18H,8-13,15H2,1-2H3,(H2,22,26)
• InChIKey: WTXWIFGAEVSTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4675926
• LogD (pH = 7.4): 1.8146409
• Log P: 1.821472
• Molar Refractivity: 114.3797 cm^3
• Polarizability: 44.847034 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -1.42
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7