2-[3-(2-methylpropoxy)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 383637
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(c2nccnc2)CCN(C(c2cc(OCC(C)C)ccc2)C(=O)O)CC1
• Canonical SMILES: CC(COc1cccc(c1)C(N1CCN(CC1)c1cnccn1)C(=O)O)C
• InChI: InChI=1S/C20H26N4O3/c1-15(2)14-27-17-5-3-4-16(12-17)19(20(25)26)24-10-8-23(9-11-24)18-13-21-6-7-22-18/h3-7,12-13,15,19H,8-11,14H2,1-2H3,(H,25,26)
• InChIKey: CBLDGTRXOQORBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpropoxy)phenyl]-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: [3-(2-methylpropoxy)phenyl][4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: (3-isobutoxyphenyl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7836795
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.26803938
• LogD (pH = 7.4): -0.65711987
• Log P: 0.33162928
• 摩尔折射率: 103.1863 cm^3
• 极化性: 39.67281 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.7
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7