2-{4-[(3-chloro-4-fluorophenyl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 503499
• 分子式: C13H15ClFNO3
• 平均质量: 287.7145032
• 单一同位素质量: 287.07244925
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H15ClFNO3/c14-11-5-9(1-2-12(11)15)7-16-3-4-19-8-10(16)6-13(17)18/h1-2,5,10H,3-4,6-8H2,(H,17,18)
• InChIKey: BYHNTYQGGIWUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-chloro-4-fluorophenyl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(3-chloro-4-fluorophenyl)methyl]morpholin-3-yl}acetic acid
• 别名: [4-(3-chloro-4-fluorobenzyl)morpholin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.1072123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.026972935
• LogD (pH = 7.4): -1.0546607
• Log P: 0.056233168
• 摩尔折射率: 69.1506 cm^3
• 极化性: 26.899166 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: 1.68
• LOG S: -4.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4