N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 633808
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(n(c(cn1)CNC(=O)c1ccc(CN2CCCCC2)cc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-22-17(13-21-19(22)25-2)12-20-18(24)16-8-6-15(7-9-16)14-23-10-4-3-5-11-23/h6-9,13H,3-5,10-12,14H2,1-2H3,(H,20,24)
• InChIKey: CXROPTOPVNCNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.81
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.34

JChem

• Molar Refractivity: 105.2916 cm^3
• Polarizability: 39.916653 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.911952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3671746
• LogD (pH = 7.4): 1.3431522
• Log P: 2.9014726