1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 427671
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C2CN(C(=O)COc3c(nc(cc3)C)CC)CCC2)n(ccn1)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C20H28N4O2/c1-4-17-18(9-8-15(3)22-17)26-14-19(25)24-11-6-7-16(13-24)20-21-10-12-23(20)5-2/h8-10,12,16H,4-7,11,13-14H2,1-3H3
• InChIKey: ICAFGROTBOWFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-ethyl-3-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}-6-methylpyridine

理论计算性质

JChem

• Acid pKa: 16.577051
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40648857
• LogD (pH = 7.4): 1.6438296
• Log P: 1.6902595
• 摩尔折射率: 100.5574 cm^3
• 极化性: 38.86202 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.67
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6