2-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxyphenyl)acetic acid

• ChemBase编号: 586886
• 分子式: C15H19ClN2O4
• 平均质量: 326.77536
• 单一同位素质量: 326.10333478
• SMILES: c1(C(N2CCN(C(=O)C)CC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)C(=O)C)C(=O)O)Cl
• InChI: InChI=1S/C15H19ClN2O4/c1-10(19)17-5-7-18(8-6-17)14(15(20)21)12-9-11(16)3-4-13(12)22-2/h3-4,9,14H,5-8H2,1-2H3,(H,20,21)
• InChIKey: ZYFUZIICDONNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxyphenyl)acetic acid
• IUPAC传统名: (4-acetylpiperazin-1-yl)(5-chloro-2-methoxyphenyl)acetic acid
• 别名: (4-acetylpiperazin-1-yl)(5-chloro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.777265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6288674
• LogD (pH = 7.4): -2.1327977
• Log P: 0.090514205
• 摩尔折射率: 82.0199 cm^3
• 极化性: 32.035873 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.32
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4