2-(1H-imidazol-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide

• ChemBase ID: 463268
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H26N4OS/c25-20(18-4-2-1-3-17(18)19-21-9-10-22-19)23-15-5-11-24(12-6-15)16-7-13-26-14-8-16/h1-4,9-10,15-16H,5-8,11-14H2,(H,21,22)(H,23,25)
• InChIKey: NMTKROIRDILBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-[1-(thian-4-yl)piperidin-4-yl]benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.356103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.070722
• LogD (pH = 7.4): -0.15811716
• Log P: 1.8333287
• Molar Refractivity: 117.9937 cm^3
• Polarizability: 41.793446 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.18
• LOG S: -2.91
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4