2-(2,5-dimethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 699292
• 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(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N1CCN(CC1)Cc1ccncc1)C(=O)O)OC
• InChI: InChI=1S/C20H25N3O4/c1-26-16-3-4-18(27-2)17(13-16)19(20(24)25)23-11-9-22(10-12-23)14-15-5-7-21-8-6-15/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,25)
• InChIKey: FVAQTMFAFWDRKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.10424944
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0879128
• LogD (pH = 7.4): -1.1842889
• Log P: -1.0789633
• 摩尔折射率: 101.8628 cm^3
• 极化性: 39.78224 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: 1.03
• LOG S: -3.56
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7