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

• ChemBase编号: 745006
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C(c1cc(CN2C(CC(=O)O)COCC2)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)11-3-1-2-10(6-11)8-18-4-5-21-9-12(18)7-13(19)20/h1-3,6,12H,4-5,7-9H2,(H,19,20)
• InChIKey: XHBRERPTLQEAPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4651504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19003153
• LogD (pH = 7.4): -0.74134827
• Log P: 0.22776347
• 摩尔折射率: 70.1031 cm^3
• 极化性: 26.425379 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5