3-(1H-imidazol-2-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}benzamide

• ChemBase ID: 454644
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NC2CCN(CC2)CCSC)ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H24N4OS/c1-24-12-11-22-9-5-16(6-10-22)21-18(23)15-4-2-3-14(13-15)17-19-7-8-20-17/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,19,20)(H,21,23)
• InChIKey: CMZOSDSWWIGBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9042605
• LogD (pH = 7.4): 0.437663
• Log P: 1.7730377
• Molar Refractivity: 110.6665 cm^3
• Polarizability: 38.832653 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.23
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6