{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpiperidin-2-yl)methyl]amine

• ChemBase ID: 516570
• Molecular Formular: C22H40N4O2S
• Molecular Mass: 424.6436
• Monoisotopic Mass: 424.28719754
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CC1N(C)CCCC1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CC1CCCCN1C)C
• InChI: InChI=1S/C22H40N4O2S/c1-4-5-15-26-20(18-24(2)17-19-11-9-10-14-25(19)3)16-23-22(26)29(27,28)21-12-7-6-8-13-21/h16,19,21H,4-15,17-18H2,1-3H3
• InChIKey: JXLUEARVJYDLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methylpiperidin-2-yl)methyl]amine
• IUPAC Traditional name: {[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(methyl)[(1-methylpiperidin-2-yl)methyl]amine
• Synonyms: 1-[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5439509
• LogD (pH = 7.4): 3.2758007
• Log P: 3.820734
• Molar Refractivity: 120.3597 cm^3
• Polarizability: 47.79894 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.7
• LOG S: -0.89
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7