1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethan-1-one

• ChemBase编号: 823790
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: N1(C(=O)COc2c(C)cccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)COc1ccccc1C
• InChI: InChI=1S/C15H21NO4/c1-12-5-2-3-6-13(12)20-9-14(18)16-8-4-7-15(19,10-16)11-17/h2-3,5-6,17,19H,4,7-11H2,1H3
• InChIKey: BWPHJRDPSNYKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
• 别名: 3-(hydroxymethyl)-1-[(2-methylphenoxy)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.456518
• LogD (pH = 7.4): 0.4565177
• Log P: 0.456518
• 摩尔折射率: 74.948 cm^3
• 极化性: 29.245054 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -1.51
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4