N-(butan-2-yl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 761202
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: n1(c(ncc1)C1CCN(C(=O)NC(CC)C)CC1)Cc1ncsc1
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C17H25N5OS/c1-3-13(2)20-17(23)21-7-4-14(5-8-21)16-18-6-9-22(16)10-15-11-24-12-19-15/h6,9,11-14H,3-5,7-8,10H2,1-2H3,(H,20,23)
• InChIKey: DMPMBHIEGDGXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(sec-butyl)-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(sec-butyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8997555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.910751
• LogD (pH = 7.4): 1.5384173
• Log P: 1.5658104
• Molar Refractivity: 94.9113 cm^3
• Polarizability: 36.32342 Å^3
• Polar Surface Area: 63.05 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: 1.35
• LOG S: -2.89
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5