2-{2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-4-chlorophenoxy}acetic acid

• ChemBase编号: 658441
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: C1(=O)C(N(Cc2c(OCC(=O)O)ccc(c2)Cl)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cc(Cl)ccc1OCC(=O)O
• InChI: InChI=1S/C18H25ClN2O4/c1-3-4-5-15-18(24)20(2)8-9-21(15)11-13-10-14(19)6-7-16(13)25-12-17(22)23/h6-7,10,15H,3-5,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: BLTQUPJCMKOEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-4-chlorophenoxy}acetic acid
• IUPAC传统名: 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]-4-chlorophenoxyacetic acid
• 别名: {2-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)methyl]-4-chlorophenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2348127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25502792
• LogD (pH = 7.4): -0.625138
• Log P: 0.3450076
• 摩尔折射率: 95.9044 cm^3
• 极化性: 37.52782 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.22
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8