1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 520778
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H24N6O2S/c1-12-18-16(20-19-12)25-11-14(23)22-6-3-4-13(10-22)15-17-5-7-21(15)8-9-24-2/h5,7,13H,3-4,6,8-11H2,1-2H3,(H,18,19,20)
• InChIKey: NLXTYWCTZXJIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.312575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19559611
• LogD (pH = 7.4): 0.80938536
• Log P: 0.8868084
• Molar Refractivity: 98.6018 cm^3
• Polarizability: 37.05999 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.21
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 7