1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 777850
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)CSc2ccncc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C18H24N4O2S/c1-24-13-12-22-11-8-20-18(22)15-4-9-21(10-5-15)17(23)14-25-16-2-6-19-7-3-16/h2-3,6-8,11,15H,4-5,9-10,12-14H2,1H3
• InChIKey: CQFQIHKLCSWFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-[(2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)thio]pyridine

理论计算性质

JChem

• Acid pKa: 18.847973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13250569
• LogD (pH = 7.4): 0.6108587
• Log P: 0.6418469
• 摩尔折射率: 99.6397 cm^3
• 极化性: 38.39895 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7