1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 765343
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCCn2cncc2)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C17H28N4O2/c22-16-5-11-20(12-6-16)15-3-9-21(10-4-15)17(23)2-1-8-19-13-7-18-14-19/h7,13-16,22H,1-6,8-12H2
• InChIKey: HORKOUZVLOHKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: 1'-[4-(1H-imidazol-1-yl)butanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.699499
• LogD (pH = 7.4): -2.6753793
• Log P: -0.93261564
• 摩尔折射率: 90.2395 cm^3
• 极化性: 34.82888 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.49
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5