1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 331250
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C2CN(C(=O)CSc3ccncc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C18H24N4O2S/c1-24-12-11-21-10-8-20-18(21)15-3-2-9-22(13-15)17(23)14-25-16-4-6-19-7-5-16/h4-8,10,15H,2-3,9,11-14H2,1H3
• InChIKey: DTTIRDKYWGYSLQ-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-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 4-[(2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)thio]pyridine

理论计算性质

JChem

• Acid pKa: 18.841177
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.037211556
• LogD (pH = 7.4): 0.76844454
• Log P: 0.79775435
• 摩尔折射率: 99.4857 cm^3
• 极化性: 38.398857 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: 0.62
• LOG S: -2.36
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7