2-hydroxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 761772
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CO)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H32N4O3/c1-19-9-11-21(12-10-19)18(25)15-3-2-6-22(13-15)16-4-7-20(8-5-16)17(24)14-23/h15-16,23H,2-14H2,1H3
• InChIKey: JNNSNLJDWIJRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.484199
• LogD (pH = 7.4): -3.8721344
• Log P: -1.6568309
• 摩尔折射率: 97.3062 cm^3
• 极化性: 37.8075 Å^3
• 极化表面积: 67.33 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.62
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 3