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编号: 520778
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.312575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19559611
• LogD (pH = 7.4): 0.80938536
• Log P: 0.8868084
• 摩尔折射率: 98.6018 cm^3
• 极化性: 37.05999 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.21
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7