2-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]benzoic acid

• ChemBase编号: 586461
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: C(c1cc(CC2OCCN(Cc3c(C(=O)O)cccc3)C2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO3/c21-20(22,23)16-6-3-4-14(10-16)11-17-13-24(8-9-27-17)12-15-5-1-2-7-18(15)19(25)26/h1-7,10,17H,8-9,11-13H2,(H,25,26)
• InChIKey: FPFNLEHGEVYHNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]benzoic acid
• IUPAC传统名: 2-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]benzoic acid
• 别名: 2-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}methyl)benzoic acid

理论计算性质

JChem

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.215259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6133411
• LogD (pH = 7.4): 1.4087
• Log P: 1.6118414
• 摩尔折射率: 95.9429 cm^3
• 极化性: 35.757515 Å^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.0