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

• ChemBase编号: 347539
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CCCn2nccc2)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C17H28N4O2/c22-16-6-13-19(14-7-16)15-4-11-20(12-5-15)17(23)3-1-9-21-10-2-8-18-21/h2,8,10,15-16,22H,1,3-7,9,11-14H2
• InChIKey: FELOHAXJYPVCQJ-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-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: 1'-[4-(1H-pyrazol-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): -3.844117
• LogD (pH = 7.4): -2.2840285
• Log P: -0.6099616
• 摩尔折射率: 101.2914 cm^3
• 极化性: 34.823067 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: -0.04
• LOG S: -2.81
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5