2-[bis(pyridin-3-ylmethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 840324
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C21H20FN3O2/c1-15-10-18(6-7-19(15)22)20(21(26)27)25(13-16-4-2-8-23-11-16)14-17-5-3-9-24-12-17/h2-12,20H,13-14H2,1H3,(H,26,27)
• InChIKey: ULNSCBJLFOUDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[bis(pyridin-3-ylmethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: [bis(pyridin-3-ylmethyl)amino](4-fluoro-3-methylphenyl)acetic acid
• 别名: [bis(pyridin-3-ylmethyl)amino](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1120095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5577512
• LogD (pH = 7.4): 0.44983923
• Log P: 0.5587782
• 摩尔折射率: 100.5996 cm^3
• 极化性: 38.53353 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.86
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7