1-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 622665
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Cc1ncccc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O2/c22-17(13-15-5-1-3-9-19-15)21-11-7-14(8-12-21)18(23)16-6-2-4-10-20-16/h1-6,9-10,14,18,23H,7-8,11-13H2
• InChIKey: OPTBZYIDDPGQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5520115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92187124
• LogD (pH = 7.4): 0.99745536
• Log P: 0.9984707
• 摩尔折射率: 86.6734 cm^3
• 极化性: 33.949955 Å^3
• 极化表面积: 66.32 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: 1
• Log P: -0.04
• LOG S: -1.45
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4