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

• ChemBase编号: 497918
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C17H19N3O2/c21-16(12-15-5-1-2-9-19-15)20-10-6-17(22,7-11-20)14-4-3-8-18-13-14/h1-5,8-9,13,22H,6-7,10-12H2
• InChIKey: MFPXZLUYOMDDMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.086494766
• LogD (pH = 7.4): 0.16711439
• Log P: 0.16821052
• 摩尔折射率: 82.5219 cm^3
• 极化性: 32.10802 Å^3
• 极化表面积: 66.32 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: 1
• Log P: -0.28
• LOG S: -1.14
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3