2-(2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 406740
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2c(OCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-11-18(12-16(2)21-15)23-9-7-22(8-10-23)13-17-5-3-4-6-19(17)26-14-20(24)25/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: GNIIOOJYCFXMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.615529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.91358
• LogD (pH = 7.4): -0.41973722
• Log P: -0.2396337
• 摩尔折射率: 100.7232 cm^3
• 极化性: 38.562973 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.88
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6