2-(3-{2-[2-(trifluoromethoxy)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid

• ChemBase编号: 456454
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(Oc1c(c2cc(C3CN(CC(=O)O)CC3)ccn2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CN1CCC(C1)c1ccnc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)26-16-4-2-1-3-14(16)15-9-12(5-7-22-15)13-6-8-23(10-13)11-17(24)25/h1-5,7,9,13H,6,8,10-11H2,(H,24,25)
• InChIKey: AYVOSHFORLTKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(trifluoromethoxy)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid
• IUPAC传统名: (3-{2-[2-(trifluoromethoxy)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid
• 别名: (3-{2-[2-(trifluoromethoxy)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3808609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0838416
• LogD (pH = 7.4): 1.0878973
• Log P: 1.0881597
• 摩尔折射率: 83.8579 cm^3
• 极化性: 34.39568 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.69
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5