1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase编号: 515162
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: c12c(c(co1)CC(=O)N1CCC(CC1)(O)CO)c(cc(c2C)C)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C19H25NO4/c1-12-8-13(2)17-15(10-24-18(17)14(12)3)9-16(22)20-6-4-19(23,11-21)5-7-20/h8,10,21,23H,4-7,9,11H2,1-3H3
• InChIKey: IMJNQJPSUZVTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)ethanone
• 别名: 4-(hydroxymethyl)-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5025175
• LogD (pH = 7.4): 1.5025173
• Log P: 1.5025175
• 摩尔折射率: 92.8521 cm^3
• 极化性: 36.4415 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.45
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3