N-(4-chloro-3-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazine-1-carbonyl}phenyl)acetamide

• ChemBase编号: 315944
• 分子式: C20H27ClN4O3
• 平均质量: 406.90638
• 单一同位素质量: 406.17716842
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)NC(=O)C)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H27ClN4O3/c1-15(26)22-16-5-6-18(21)17(13-16)20(28)25-11-9-23(10-12-25)14-19(27)24-7-3-2-4-8-24/h5-6,13H,2-4,7-12,14H2,1H3,(H,22,26)
• InChIKey: HIWMZHDFIBHCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazine-1-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(4-chloro-3-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazine-1-carbonyl}phenyl)acetamide
• 别名: N-(4-chloro-3-{[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.009203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59250695
• LogD (pH = 7.4): 0.9225217
• Log P: 0.9288718
• 摩尔折射率: 110.4899 cm^3
• 极化性: 41.508644 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.04
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4