2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 863057
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(CC(O)(CO)CCC1)CC(=O)NCc1ncccc1
• Canonical SMILES: OCC1(O)CCCN(C1)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C14H21N3O3/c18-11-14(20)5-3-7-17(10-14)9-13(19)16-8-12-4-1-2-6-15-12/h1-2,4,6,18,20H,3,5,7-11H2,(H,16,19)
• InChIKey: JLBULYHBPYQDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.316249
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8220313
• LogD (pH = 7.4): -1.4589586
• Log P: -1.317712
• 摩尔折射率: 74.4105 cm^3
• 极化性: 29.269411 Å^3
• 极化表面积: 85.69 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: 3
• Log P: -1.19
• LOG S: -0.23
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5