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

• ChemBase编号: 335117
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(C(=O)CSc2ncccc2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CSc1ccccn1
• InChI: InChI=1S/C18H24N4OS/c1-15-19-10-13-21(15)12-8-16-6-3-5-11-22(16)18(23)14-24-17-7-2-4-9-20-17/h2,4,7,9-10,13,16H,3,5-6,8,11-12,14H2,1H3
• InChIKey: DULCDRWOUMLZHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.756948
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7696744
• LogD (pH = 7.4): 1.5404114
• Log P: 1.7853916
• 摩尔折射率: 97.8801 cm^3
• 极化性: 37.7167 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.27
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6