2-[bis(pyridin-3-ylmethyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 528039
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(N(Cc2cnccc2)Cc2cnccc2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1cccnc1)Cc1cccnc1)C(=O)O)F
• InChI: InChI=1S/C21H20FN3O3/c1-28-19-7-6-17(22)10-18(19)20(21(26)27)25(13-15-4-2-8-23-11-15)14-16-5-3-9-24-12-16/h2-12,20H,13-14H2,1H3,(H,26,27)
• InChIKey: QJWCHJIGIDKEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[bis(pyridin-3-ylmethyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC传统名: [bis(pyridin-3-ylmethyl)amino](5-fluoro-2-methoxyphenyl)acetic acid
• 别名: [bis(pyridin-3-ylmethyl)amino](5-fluoro-2-methoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.4611723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.55993456
• LogD (pH = 7.4): -0.7045938
• Log P: 0.7511168
• 摩尔折射率: 102.0216 cm^3
• 极化性: 39.30206 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: 2.16
• LOG S: -4.6
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8