1-{3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide

• ChemBase ID: 822677
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: n1c(c(n(c1)CCCN1CC(C(=O)N)CCC1)c1cscc1)c1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCCn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C22H26N4OS/c23-22(27)18-8-4-10-25(14-18)11-5-12-26-16-24-20(17-6-2-1-3-7-17)21(26)19-9-13-28-15-19/h1-3,6-7,9,13,15-16,18H,4-5,8,10-12,14H2,(H2,23,27)
• InChIKey: HOLHWRSMMXEXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-phenyl-5-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{3-[4-phenyl-5-(thiophen-3-yl)imidazol-1-yl]propyl}piperidine-3-carboxamide
• Synonyms: 1-{3-[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]propyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.61107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63497645
• LogD (pH = 7.4): 0.4521831
• Log P: 2.9598758
• Molar Refractivity: 113.7278 cm^3
• Polarizability: 46.22807 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.83
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 7