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

• ChemBase ID: 445346
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n1(cncc1)c1ccc(C(=O)NC2CCN(Cc3sccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H22N4OS/c25-20(16-3-5-18(6-4-16)24-12-9-21-15-24)22-17-7-10-23(11-8-17)14-19-2-1-13-26-19/h1-6,9,12-13,15,17H,7-8,10-11,14H2,(H,22,25)
• InChIKey: JUKZMIWGNATVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 4-(imidazol-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]benzamide
• Synonyms: 4-(1H-imidazol-1-yl)-N-[1-(2-thienylmethyl)piperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8812697
• LogD (pH = 7.4): 1.3087196
• Log P: 2.4748874
• Molar Refractivity: 114.9351 cm^3
• Polarizability: 40.335007 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.45
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5