1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 858420
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c1(C2CN(C(=O)Cc3nc(sc3)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H24N4O2S/c1-13-19-15(12-24-13)10-16(22)21-6-3-4-14(11-21)17-18-5-7-20(17)8-9-23-2/h5,7,12,14H,3-4,6,8-11H2,1-2H3
• InChIKey: NARKJRBZGFNIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36605448
• LogD (pH = 7.4): 0.99817824
• Log P: 1.0260164
• Molar Refractivity: 93.2362 cm^3
• Polarizability: 35.81794 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.52
• LOG S: -2.19
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6