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

• ChemBase编号: 623481
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)Cc2cnccc2)CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)Cc1cccnc1)O)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)10-16(20)15-5-8-19(9-6-15)17(21)11-14-4-3-7-18-12-14/h3-4,7,12-13,15-16,20H,5-6,8-11H2,1-2H3
• InChIKey: RCGNJBFRDFBFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4020427
• LogD (pH = 7.4): 1.4819299
• Log P: 1.4830767
• 摩尔折射率: 83.459 cm^3
• 极化性: 32.622837 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.32
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5