2-{4-[(3-fluoro-2-methylphenyl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 383139
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: N1(Cc2c(c(F)ccc2)C)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cccc(c1C)F
• InChI: InChI=1S/C14H18FNO3/c1-10-11(3-2-4-13(10)15)8-16-5-6-19-9-12(16)7-14(17)18/h2-4,12H,5-9H2,1H3,(H,17,18)
• InChIKey: YKHPXLAPOPQUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluoro-2-methylphenyl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(3-fluoro-2-methylphenyl)methyl]morpholin-3-yl}acetic acid
• 别名: [4-(3-fluoro-2-methylbenzyl)morpholin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4895642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4170289
• LogD (pH = 7.4): -0.823525
• Log P: -0.4177124
• 摩尔折射率: 69.387 cm^3
• 极化性: 26.692724 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.44
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4