2-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 638914
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H21N5O2S/c1-11-19-13(10-24-11)7-15(23)20-5-2-3-12(8-20)16-18-4-6-21(16)9-14(17)22/h4,6,10,12H,2-3,5,7-9H2,1H3,(H2,17,22)
• InChIKey: OZIXRFBTWLVIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.601247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8868075
• LogD (pH = 7.4): -0.2806112
• Log P: -0.25596744
• Molar Refractivity: 90.0995 cm^3
• Polarizability: 34.606644 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.8
• LOG S: -2.36
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5