1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 746816
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1(CC(=O)N2CCC(N3CC(O)CCC3)CC2)nccc1C
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C16H26N4O2/c1-13-4-7-17-20(13)12-16(22)18-9-5-14(6-10-18)19-8-2-3-15(21)11-19/h4,7,14-15,21H,2-3,5-6,8-12H2,1H3
• InChIKey: BGZOIOQTPYBTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1'-[(5-methyl-1H-pyrazol-1-yl)acetyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7590153
• LogD (pH = 7.4): -2.2561557
• Log P: -0.4786713
• 摩尔折射率: 96.7659 cm^3
• 极化性: 32.907364 Å^3
• 极化表面积: 61.6 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: 0.43
• LOG S: -1.8
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3