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

• ChemBase ID: 827997
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2n(ccc2)C)CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5OS/c1-21-7-3-5-16(21)18(24)23-8-2-4-14(10-23)17-19-6-9-22(17)11-15-12-25-13-20-15/h3,5-7,9,12-14H,2,4,8,10-11H2,1H3
• InChIKey: KOIPKZOGJGGCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9723627
• LogD (pH = 7.4): 1.587588
• Log P: 1.6134177
• Molar Refractivity: 97.696 cm^3
• Polarizability: 36.672447 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.75
• LOG S: -2.46
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4