1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 753396
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)COc1cccc(c1)OC
• InChI: InChI=1S/C15H21NO5/c1-20-12-3-2-4-13(9-12)21-10-14(18)16-7-5-15(19,11-17)6-8-16/h2-4,9,17,19H,5-8,10-11H2,1H3
• InChIKey: AIPUTJLYMXEGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6719776
• LogD (pH = 7.4): -0.67197776
• Log P: -0.6719776
• 摩尔折射率: 76.5908 cm^3
• 极化性: 30.026707 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -1.13
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5