N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 537768
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(C(=O)NCCC2CN(Cc3nc([nH]c3)C)CCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCCC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H23N5OS/c1-12-19-7-14(20-12)10-21-6-2-3-13(9-21)4-5-18-16(22)15-8-17-11-23-15/h7-8,11,13H,2-6,9-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: OGWVIDHGGPQWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.56854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7720265
• LogD (pH = 7.4): -0.14037319
• Log P: 0.5813096
• Molar Refractivity: 91.3816 cm^3
• Polarizability: 34.683422 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.85
• LOG S: -2.21
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6