1-cyclopentyl-4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-2-one

• ChemBase编号: 707704
• 分子式: C17H20Cl2N2O3
• 平均质量: 371.2583
• 单一同位素质量: 370.08509787
• SMILES: N1(C(=O)CN(C(=O)COc2c(cc(cc2)Cl)Cl)CC1)C1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C17H20Cl2N2O3/c18-12-5-6-15(14(19)9-12)24-11-17(23)20-7-8-21(16(22)10-20)13-3-1-2-4-13/h5-6,9,13H,1-4,7-8,10-11H2
• InChIKey: OSOAYEGZVHWSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[(2,4-dichlorophenoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.487144
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4436264
• LogD (pH = 7.4): 2.4436264
• Log P: 2.4436264
• 摩尔折射率: 91.9754 cm^3
• 极化性: 36.070576 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.35
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4