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

• ChemBase ID: 690250
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(C(=O)NCCC2CN(Cc3n(ccn3)C)CCC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C16H23N5OS/c1-20-8-6-18-15(20)11-21-7-2-3-13(10-21)4-5-19-16(22)14-9-17-12-23-14/h6,8-9,12-13H,2-5,7,10-11H2,1H3,(H,19,22)
• InChIKey: QPCBZISVHGNGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.630831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3291324
• LogD (pH = 7.4): 0.2489272
• Log P: 0.6736155
• Molar Refractivity: 91.6868 cm^3
• Polarizability: 34.68079 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -3.04
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6