2-(2,6-dimethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 647733
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(N2CCN(Cc3ccncc3)CC2)C(=O)O)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(N1CCN(CC1)Cc1ccncc1)C(=O)O)OC
• InChI: InChI=1S/C20H25N3O4/c1-26-16-4-3-5-17(27-2)18(16)19(20(24)25)23-12-10-22(11-13-23)14-15-6-8-21-9-7-15/h3-9,19H,10-14H2,1-2H3,(H,24,25)
• InChIKey: MGRJTXDCQVZOMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4426072
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0822679
• LogD (pH = 7.4): -1.2043443
• Log P: -1.0746036
• 摩尔折射率: 101.8628 cm^3
• 极化性: 39.783447 Å^3
• 极化表面积: 75.13 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: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -3.41
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7