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

• ChemBase编号: 481393
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(N1CCC(CC1)(O)CO)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H25N3O4/c21-13-17(23)3-6-20(7-4-17)16(22)15(14-2-1-5-18-12-14)19-8-10-24-11-9-19/h1-2,5,12,15,21,23H,3-4,6-11,13H2
• InChIKey: WSONTFHNBOERME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8236018
• LogD (pH = 7.4): -1.6423178
• Log P: -1.6394548
• 摩尔折射率: 88.87 cm^3
• 极化性: 34.771877 Å^3
• 极化表面积: 86.13 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: 6
• 质子供体: 2
• Log P: -1.32
• LOG S: -0.53
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4