2-(4-methoxy-2,6-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 750479
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)c(cc(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(c(c1)C)C(N1CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-15-11-18(27-3)12-16(2)19(15)20(21(25)26)24-9-7-23(8-10-24)14-17-5-4-6-22-13-17/h4-6,11-13,20H,7-10,14H2,1-3H3,(H,25,26)
• InChIKey: FDIXFDFEKZCLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,6-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-methoxy-2,6-dimethylphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (4-methoxy-2,6-dimethylphenyl)[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.7809634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09271176
• LogD (pH = 7.4): 0.0835836
• Log P: 0.0979141
• 摩尔折射率: 105.482 cm^3
• 极化性: 40.787354 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: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.36
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6