1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 735468
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)Cc2ncccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C18H26N2O3/c1-14-13-20(17(21)12-16-4-2-3-8-19-16)9-7-18(14,22)15-5-10-23-11-6-15/h2-4,8,14-15,22H,5-7,9-13H2,1H3/t14-,18+/m1/s1
• InChIKey: GMRZUDYCUZSSEW-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-(pyridin-2-yl)ethanone
• 别名: (3R*,4R*)-3-methyl-1-(pyridin-2-ylacetyl)-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5352848
• LogD (pH = 7.4): 0.5621656
• Log P: 0.5625202
• 摩尔折射率: 87.7761 cm^3
• 极化性: 34.437782 Å^3
• 极化表面积: 62.66 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: 0.37
• LOG S: -0.54
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3