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

• ChemBase编号: 537679
• 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)N1CC(O)(CO)CCC1)c(cc(c2C)C)C
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C19H25NO4/c1-12-7-13(2)17-15(9-24-18(17)14(12)3)8-16(22)20-6-4-5-19(23,10-20)11-21/h7,9,21,23H,4-6,8,10-11H2,1-3H3
• InChIKey: SKSVWWOSSHCOGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9599204
• LogD (pH = 7.4): 1.9599202
• Log P: 1.9599204
• 摩尔折射率: 92.6313 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: 2.06
• LOG S: -3.38
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3