2-[bis(pyridin-3-ylmethyl)amino]-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase编号: 689874
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N(C(c1cc(c(c(c1)C)OC)C)C(=O)O)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(Cc1cccnc1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C23H25N3O3/c1-16-10-20(11-17(2)22(16)29-3)21(23(27)28)26(14-18-6-4-8-24-12-18)15-19-7-5-9-25-13-19/h4-13,21H,14-15H2,1-3H3,(H,27,28)
• InChIKey: HVLAGGNOSYYTJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0850103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76267207
• LogD (pH = 7.4): 0.69067216
• Log P: 0.7650512
• 摩尔折射率: 111.8876 cm^3
• 极化性: 43.158092 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.28
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8