ethyl 2-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase编号: 835197
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H27N3O4/c1-4-25-17(23)11-14-7-5-6-10-21(14)16(22)9-8-15-12(2)19-18(24)20-13(15)3/h14H,4-11H2,1-3H3,(H,19,20,24)
• InChIKey: ORTJWRJUZJOZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-2-yl}acetate
• 别名: ethyl {1-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5382472
• LogD (pH = 7.4): 1.5382537
• Log P: 1.5382543
• 摩尔折射率: 93.4703 cm^3
• 极化性: 36.07085 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.3
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 7