1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 739671
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)Cn2cncc2)CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Cn1cncc1
• InChI: InChI=1S/C15H24N4O2/c20-14-2-1-6-19(10-14)13-3-7-18(8-4-13)15(21)11-17-9-5-16-12-17/h5,9,12-14,20H,1-4,6-8,10-11H2
• InChIKey: JCLQHZWGNCJLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(imidazol-1-yl)ethanone
• 别名: 1'-(1H-imidazol-1-ylacetyl)-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): -4.804718
• LogD (pH = 7.4): -2.8377438
• Log P: -1.0008867
• 摩尔折射率: 80.5643 cm^3
• 极化性: 31.153475 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: -0.41
• LOG S: -2.29
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3