1-(1H-pyrrole-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 736866
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H19N5OS/c23-17(15-4-1-5-18-15)22-7-2-3-13(9-22)16-19-6-8-21(16)10-14-11-24-12-20-14/h1,4-6,8,11-13,18H,2-3,7,9-10H2
• InChIKey: XTFJVNFVXBBJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrole-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(1H-pyrrole-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• Synonyms: 1-(1H-pyrrol-2-ylcarbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7486866
• LogD (pH = 7.4): 1.3639116
• Log P: 1.3897417
• Molar Refractivity: 92.7993 cm^3
• Polarizability: 34.91671 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.21
• LOG S: -1.96
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4