2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetic acid

• ChemBase编号: 321490
• 分子式: C16H20F3NO2
• 平均质量: 315.3307096
• 单一同位素质量: 315.14461355
• SMILES: C(c1cc(CCC2CN(CC(=O)O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c17-16(18,19)14-5-1-3-12(9-14)6-7-13-4-2-8-20(10-13)11-15(21)22/h1,3,5,9,13H,2,4,6-8,10-11H2,(H,21,22)
• InChIKey: ZKWNDJMKODOPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetic acid
• IUPAC传统名: (3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)acetic acid
• 别名: (3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7114278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0537255
• LogD (pH = 7.4): 1.0531762
• Log P: 1.0537488
• 摩尔折射率: 77.957 cm^3
• 极化性: 29.217861 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.99
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6