2-(4-methoxy-3,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

• ChemBase编号: 540848
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(N2CCN(Cc3ncccc3)CC2)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N1CCN(CC1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-15-12-17(13-16(2)20(15)27-3)19(21(25)26)24-10-8-23(9-11-24)14-18-6-4-5-7-22-18/h4-7,12-13,19H,8-11,14H2,1-3H3,(H,25,26)
• InChIKey: PENWARMDMVZSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (4-methoxy-3,5-dimethylphenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
• 别名: (4-methoxy-3,5-dimethylphenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3254883
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17611806
• LogD (pH = 7.4): 0.14734274
• Log P: 0.1823503
• 摩尔折射率: 104.9598 cm^3
• 极化性: 40.78925 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