2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 862241
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(N2CCN(c3c(C#N)cccn3)CC2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)c1ncccc1C#N)C(=O)O)C
• InChI: InChI=1S/C20H22N4O3/c1-14-5-6-17(27-2)16(12-14)18(20(25)26)23-8-10-24(11-9-23)19-15(13-21)4-3-7-22-19/h3-7,12,18H,8-11H2,1-2H3,(H,25,26)
• InChIKey: RXINNIWVVDIMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: [4-(3-cyanopyridin-2-yl)piperazin-1-yl](2-methoxy-5-methylphenyl)acetic acid
• 别名: [4-(3-cyanopyridin-2-yl)piperazin-1-yl](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.73628056
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21093187
• LogD (pH = 7.4): 0.04303819
• Log P: 0.2126151
• 摩尔折射率: 102.3618 cm^3
• 极化性: 38.643677 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -4.09
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5