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

• ChemBase编号: 705523
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)COc1ccc(nc1CC)C)CCOc1ccccc1
• InChI: InChI=1S/C24H32N2O4/c1-3-21-22(11-10-19(2)25-21)30-16-23(28)26-14-7-12-24(17-26,18-27)13-15-29-20-8-5-4-6-9-20/h4-6,8-11,27H,3,7,12-18H2,1-2H3
• InChIKey: OFGVWQKMCMFSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
• 别名: [1-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.053284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7192312
• LogD (pH = 7.4): 2.3168032
• Log P: 2.3341815
• 摩尔折射率: 115.4504 cm^3
• 极化性: 45.26655 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.78
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 8