2-(2,5-dimethoxyphenyl)-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 773236
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(N2CCN(c3nc(ccc3)C)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N1CCN(CC1)c1cccc(n1)C)C(=O)O)OC
• InChI: InChI=1S/C20H25N3O4/c1-14-5-4-6-18(21-14)22-9-11-23(12-10-22)19(20(24)25)16-13-15(26-2)7-8-17(16)27-3/h4-8,13,19H,9-12H2,1-3H3,(H,24,25)
• InChIKey: PFBMHCFTAVLWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,5-dimethoxyphenyl)[4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• 别名: (2,5-dimethoxyphenyl)[4-(6-methylpyridin-2-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.6632292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.043240532
• LogD (pH = 7.4): -0.4328034
• Log P: 0.12215478
• 摩尔折射率: 102.6537 cm^3
• 极化性: 39.33021 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.36
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6