3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 726804
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H26N4O2/c1-2-18-21-9-13-22(18)12-7-19(24)23-10-5-17(6-11-23)25-15-16-4-3-8-20-14-16/h3-4,8-9,13-14,17H,2,5-7,10-12,15H2,1H3
• InChIKey: TUOZMYSZRKGJJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 3-[({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32865933
• LogD (pH = 7.4): 0.5276794
• Log P: 0.7254448
• 摩尔折射率: 96.3079 cm^3
• 极化性: 37.187176 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: 0.96
• LOG S: -1.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7